ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7388630

Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)OCCC(C)C)Cc5cccnc5)O)C

Chemical ID:

7388630

Name [?]:

8-(2-hydroxy-3,5-dimethyl-phenyl)-2-(3-isopentyloxyphenyl)-3-(3-pyridylmethyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one

SMILES [?]:

Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)OCCC(C)C)Cc5cccnc5)O)C

InChi [?]:

InChI=1/C30H32N4O3/c1-18(2)10-12-37-23-9-5-8-22(15-23)28-25-26(24-14-19(3)13-20(4)29(24)35)32-33-27(25)30(36)34(28)17-21-7-6-11-31-16-21/h5-9,11,13-16,18,28,35H,10,12,17H2,1-4H3,(H,32,33)

InChi Info:

AuxInfo=1/1/N:27,28,1,37,19,32,31,18,20,25,33,24,3,7,22,35,29,26,2,4,30,17,21,6,9,8,10,16,5,13,34,12,11,15,36,14,23/E:(1,2)/rA:37cCCCCCCCCCCNNCONCCCCCCCOCCCCCCCCCCNCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;d13;s13;s9s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;s25;s26;s26;s15;s29;s30;d31;s32;d33;d30s34;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₂N₄O₃
All Atoms:	69
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.4084
Area:	752.352
Solvation:	-5.40042
Coulombic:	-57.6562

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	496.6
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.88
LogP (Chemaxon):	5.34

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value