Chemical ID: 6042676

CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(o3)C(=O)N4CCN(CC4)c5ccccc5OCC
Chemical ID:
6042676
Name [?]:
8-(1,1-dimethylpropyl)-5-[[5-[4-(2-ethoxyphenyl)piperazin-1-yl]carbonyl-2-furyl]methyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(o3)C(=O)N4CCN(CC4)c5ccccc5OCC
InChi [?]:
InChI=1/C31H37N3O5/c1-5-31(3,4)22-11-13-27-25(19-22)34(29(35)21-38-27)20-23-12-14-28(39-23)30(36)33-17-15-32(16-18-33)24-9-7-8-10-26(24)37-6-2/h7-14,19H,5-6,15-18,20-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,39,4,5,2,38,33,34,32,35,7,19,8,20,27,29,26,30,11,17,15,6,18,31,10,36,9,21,13,23,3,28,25,12,14,24,37,16,22/E:(3,4)(15,16)(17,18)/rA:39nCCCCCCCCCCCNCOCOCCCCCOCONCCNCCCCCCCCOCC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;d18;s19;d20;s18s21;s21;d23;s23;s25;s26;s27;s28;s25s29;s28;s31;d32;s33;d34;d31s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H37N3O5
All Atoms:39
Heavy Atoms:39
Chiral Atoms:0
ZAP Information [?]
Total:12.5383
Area:747.502
Solvation:-6.1492
Coulombic:-66.4225
Bond Count [?]
All:43
Single:33
Double:10
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:531.643
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:5.3
LogP (Chemaxon):4.3

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Descriptor Annotations

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