ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5930647

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)C(C)(C)C

Chemical ID:

5930647

Name [?]:

[2-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 2,2-dimethylpropanoate

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)C(C)(C)C

InChi [?]:

InChI=1/C27H37N3O2/c1-18-14-15-30-21(16-18)28-22(23(30)29-27(8,9)17-25(2,3)4)19-12-10-11-13-20(19)32-24(31)26(5,6)7/h10-16,29H,17H2,1-9H3

InChi Info:

AuxInfo=1/0/N:1,17,18,19,30,31,32,13,14,22,23,21,24,3,4,7,15,2,20,25,6,9,10,27,16,29,12,8,11,5,28,26/E:(2,3,4)(5,6,7)(8,9)/rA:32nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s25;s26;d27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₇N₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.279
Area:	620.336
Solvation:	-2.22943
Coulombic:	-45.2634

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	435.602
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.31
LogP (Chemaxon):	7.22

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