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Chemical ID: 7336164
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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