ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5930659

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4ccccc4C

Chemical ID:

5930659

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-methylbenzoate

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4ccccc4C

InChi [?]:

InChI=1/C30H35N3O2/c1-20-16-17-33-25(18-20)31-26(27(33)32-30(6,7)19-29(3,4)5)23-14-10-11-15-24(23)35-28(34)22-13-9-8-12-21(22)2/h8-18,32H,19H2,1-7H3

InChi Info:

AuxInfo=1/0/N:1,35,17,18,19,13,14,32,31,22,23,33,30,21,24,3,4,7,15,2,34,29,20,25,6,9,10,27,16,12,8,11,5,28,26/E:(3,4,5)(6,7)/rA:35nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCCCCC/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;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₅N₃O₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2626
Area:	654.722
Solvation:	-2.10542
Coulombic:	-47.5623

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	469.618
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	8.72
LogP (Chemaxon):	7.57

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