Structural Complex
Chemical ID: ZD7
IUPAC Name: 5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCc2cnccc2N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChI: InChI=1S/C22H18N6O/c29-21-10-9-17-13-23-12-11-20(17)28(21)14-15-5-7-16(8-6-15)18-3-1-2-4-19(18)22-24-26-27-25-22/h1-8,11-13H,9-10,14H2,(H,24,25,26,27)
InChI Key: LVAPZMRBOKSCTL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H26 N6 O
Molecular weight: 438.524
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 8
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 12.01 5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one
OpenEye OEToolkits 1.9.2 5,7-diethyl-1-[[4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4-dihydro-1,6-naphthyridin-2-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C2N(c1cc(nc(c1CC2)CC)CC)Cc5ccc(c3ccccc3c4nnnn4)cc5
InChI InChI 1.03 InChI=1S/C26H26N6O/c1-3-19-15-24-22(23(4-2)27-19)13-14-25(33)32(24)16-17-9-11-18(12-10-17)20-7-5-6-8-21(20)26-28-30-31-29-26/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,28,29,30,31)
InChIKey InChI 1.03 BFVNEYDCFJNLGN-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCc1cc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C(=O)CCc2c(CC)n1
SMILES CACTVS 3.385 CCc1cc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C(=O)CCc2c(CC)n1
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 CCc1cc2c(c(n1)CC)CCC(=O)N2Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
SMILES OpenEye OEToolkits 1.9.2 CCc1cc2c(c(n1)CC)CCC(=O)N2Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL159096
PubChem 4673492
ChEBI CHEBI:92194
SureChEMBL 29394266,7286312
HMDB HMDB0259992
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