ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5980285

CCc1c(cnc2n1nc(c2c3ccccc3)C)C(=O)N4CCN(CC4)c5ccccc5OCC

Chemical ID:

5980285

Name [?]:

[4-(2-ethoxyphenyl)piperazin-1-yl]-(5-ethyl-8-methyl-9-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl)-methanone

SMILES [?]:

CCc1c(cnc2n1nc(c2c3ccccc3)C)C(=O)N4CCN(CC4)c5ccccc5OCC

InChi [?]:

InChI=1/C28H31N5O2/c1-4-23-22(19-29-27-26(20(3)30-33(23)27)21-11-7-6-8-12-21)28(34)32-17-15-31(16-18-32)24-13-9-10-14-25(24)35-5-2/h6-14,19H,4-5,15-18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,35,18,2,34,15,14,16,29,30,13,17,28,31,23,25,22,26,5,10,12,4,3,27,32,11,7,19,6,9,24,21,8,20,33/E:(7,8)(11,12)(15,16)(17,18)/rA:35nCCCCCNCNNCCCCCCCCCCONCCNCCCCCCCCOCC/rB:s1;s2;d3;s4;d5;s6;s3s7;s8;d9;d7s10;s11;s12;d13;s14;d15;d12s16;s10;s4;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;d28;s29;d30;d27s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₁N₅O₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.7905
Area:	713.34
Solvation:	-5.04295
Coulombic:	-42.3211

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	469.578
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.42
LogP (Chemaxon):	4.45

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