Chemical ID: 5928985

CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3cccc(c3)OC(=O)c4cccc5c4cccc5
Chemical ID:
5928985
Name [?]:
[3-[7-(1,1,3,3-tetramethylbutylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]phenyl] naphthalene-1-carboxylate
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3cccc(c3)OC(=O)c4cccc5c4cccc5
InChi [?]:
InChI=1/C32H33N3O2/c1-31(2,3)21-32(4,5)34-29-28(33-27-18-8-9-19-35(27)29)23-14-10-15-24(20-23)37-30(36)26-17-11-13-22-12-6-7-16-25(22)26/h6-20,34H,21H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,36,35,17,16,21,30,37,31,20,22,34,29,18,15,24,5,32,19,23,33,28,13,11,10,26,2,6,12,9,14,27,25/E:(1,2,3)(4,5)/rA:37nCCCCCCCCNCCNCNCCCCCCCCCCOCOCCCCCCCCCC/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s23;s25;d26;s26;s28;d29;s30;d31;d28s32;s33;d34;s35;s32d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C32H33N3O2
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:15.1206
Area:702.952
Solvation:-2.45316
Coulombic:-48.0268
Bond Count [?]
All:41
Single:28
Double:13
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:491.623
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:9.19
LogP (Chemaxon):7.63

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue