Structural Complex
Chemical ID: A1AID
IUPAC Name: (1M,9M)-1-{4-[4-(prop-2-enoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl}-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(N2CCNCC2)cc1
InChI: InChI=1S/C31H25N5O/c37-30-12-6-23-19-34-29-11-5-21(24-17-22-3-1-2-4-28(22)33-20-24)18-27(29)31(23)36(30)26-9-7-25(8-10-26)35-15-13-32-14-16-35/h1-12,17-20,32H,13-16H2
InChI Key: KKTQBGLSWDCYOL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C35 H26 F3 N5 O2
Molecular weight: 605.608
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 0
Rotatable Bonds: 4
Heavy Atoms: 45
Systematic name
Program Version Descriptor
ACDLabs 12.01 (1M,9M)-1-{4-[4-(prop-2-enoyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl}-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
OpenEye OEToolkits 2.0.7 1-[4-(4-prop-2-enoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-benzo[h][1,6]naphthyridin-2-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(C=C)N1CCN(CC1)c1ccc(cc1C(F)(F)F)N1c2c3cc(ccc3ncc2C=CC1=O)c1cc2ccccc2nc1
InChI InChI 1.06 InChI=1S/C35H26F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h2-12,17-21H,1,13-16H2
InChIKey InChI 1.06 WEDHWEKOKKUGCJ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 FC(F)(F)c1cc(ccc1N2CCN(CC2)C(=O)C=C)N3C(=O)C=Cc4cnc5ccc(cc5c34)c6cnc7ccccc7c6
SMILES CACTVS 3.385 FC(F)(F)c1cc(ccc1N2CCN(CC2)C(=O)C=C)N3C(=O)C=Cc4cnc5ccc(cc5c34)c6cnc7ccccc7c6
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C=CC(=O)N1CCN(CC1)c2ccc(cc2C(F)(F)F)N3c4c5cc(ccc5ncc4C=CC3=O)c6cc7ccccc7nc6
SMILES OpenEye OEToolkits 2.0.7 C=CC(=O)N1CCN(CC1)c2ccc(cc2C(F)(F)F)N3c4c5cc(ccc5ncc4C=CC3=O)c6cc7ccccc7nc6
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