Chemical ID: 7336164

CCC1=C(C(=Nc2ccccc2N1)NC=C3c4ccccc4C(=O)N(C3=O)c5ccc(cc5)C)C(=O)OCC
Chemical ID:
7336164
Name [?]:
ethyl 3-[[1,3-dioxo-2-(p-tolyl)-4-isoquinolylidene]methylamino]-5-ethyl-2,6-diazabicyclo[5.4.0]undeca-2,4,8,10,12-pentaene-4-carboxylate
SMILES [?]:
CCC1=C(C(=Nc2ccccc2N1)NC=C3c4ccccc4C(=O)N(C3=O)c5ccc(cc5)C)C(=O)OCC
InChi [?]:
InChI=1/C31H28N4O4/c1-4-24-27(31(38)39-5-2)28(34-26-13-9-8-12-25(26)33-24)32-18-23-21-10-6-7-11-22(21)29(36)35(30(23)37)20-16-14-19(3)15-17-20/h6-18,33H,4-5H2,1-3H3,(H,32,34)
InChi Info:
AuxInfo=1/1/N:1,39,34,2,38,19,20,10,9,18,21,11,8,30,32,29,33,15,31,28,17,22,16,3,12,7,4,5,23,26,35,14,13,6,25,24,27,36,37/E:(14,15)(16,17)/rA:39nCCCCCNCCCCCCNNCCCCCCCCCONCOCCCCCCCCOOCC/rB:s1;s2;d3;s4;d5;s6;s7;d8;s9;d10;d7s11;s3s12;s5;s14;w15;s16;s17;d18;s19;d20;d17s21;s22;d23;s23;s16s25;d26;s25;s28;d29;s30;d31;d28s32;s31;s4;d35;s35;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H28N4O4
All Atoms:67
Heavy Atoms:39
Chiral Atoms:0
ZAP Information [?]
Total:14.4802
Area:730.344
Solvation:-3.77845
Coulombic:-76.5293
Bond Count [?]
All:43
Single:28
Double:15
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:520.579
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:5.94
LogP (Chemaxon):4.54

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Descriptor Annotations

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