Chemical ID: 5186285

CCOC(=O)c1cc2c(cc(c1=O)C(=O)OCC)n(c(n2)C(C)C)Cc3ccccc3
Chemical ID:
5186285
Name [?]:
diethyl 8-benzyl-9-isopropyl-4-oxo-8,10-diazabicyclo[5.3.0]deca-2,5,9,11-tetraene-3,5-dicarboxylate
SMILES [?]:
CCOC(=O)c1cc2c(cc(c1=O)C(=O)OCC)n(c(n2)C(C)C)Cc3ccccc3
InChi [?]:
InChI=1/C24H26N2O5/c1-5-30-23(28)17-12-19-20(13-18(21(17)27)24(29)31-6-2)26(22(25-19)15(3)4)14-16-10-8-7-9-11-16/h7-13,15H,5-6,14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,23,24,2,17,29,28,30,27,31,7,10,25,22,26,6,11,8,9,12,20,4,14,21,19,13,5,15,3,16/E:(3,4)(8,9)(10,11)/rA:31nCCOCOCCCCCCCOCOOCCNCNCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;d10;s6s11;d12;s11;d14;s14;s16;s17;s9;s19;s8d20;s20;s22;s22;s19;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H26N2O5
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.0343
Area:647.946
Solvation:-5.16437
Coulombic:-57.1276
Bond Count [?]
All:33
Single:23
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:422.474
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.72
LogP (Chemaxon):4.37

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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