Chemical ID: 5930153

Cc1cccn2c1nc(c2NCc3ccccc3)c4ccccc4OC(=O)CC(C)C
Chemical ID:
5930153
Name [?]:
[2-(9-benzylamino-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 3-methylbutanoate
SMILES [?]:
Cc1cccn2c1nc(c2NCc3ccccc3)c4ccccc4OC(=O)CC(C)C
InChi [?]:
InChI=1/C26H27N3O2/c1-18(2)16-23(30)31-22-14-8-7-13-21(22)24-26(27-17-20-11-5-4-6-12-20)29-15-9-10-19(3)25(29)28-24/h4-15,18,27H,16-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:30,31,1,16,15,17,21,22,4,3,14,18,20,23,5,28,12,29,2,13,19,24,26,9,7,10,11,8,6,27,25/E:(1,2)(5,6)(11,12)/rA:31nCCCCCNCNCCNCCCCCCCCCCCCCOCOCCCC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s9;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H27N3O2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.2151
Area:645.228
Solvation:-2.91564
Coulombic:-45.0507
Bond Count [?]
All:34
Single:23
Double:11
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:413.512
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.05
LogP (Chemaxon):6.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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