Structural Complex
Chemical ID: A1CJA
IUPAC Name: {6-[(1,2,3-benzothiadiazol-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinolin-2-yl}[4-(1H-pyrazol-1-yl)piperidin-1-yl]methanone
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3ccc4snnc4c3)ccc2n1)N1CCC(n2cccn2)CC1
InChI: InChI=1S/C31H31N7O3S/c39-30(36-12-2-1-3-13-36)25-19-28(31(40)37-15-9-22(10-16-37)38-14-4-11-32-38)33-26-7-6-23(18-24(25)26)41-20-21-5-8-29-27(17-21)34-35-42-29/h4-8,11,14,17-19,22H,1-3,9-10,12-13,15-16,20H2
InChI Key: LYLBFDAAYFDIRY-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C31 H31 N7 O3 S
Molecular weight: 581.688
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 0
Rotatable Bonds: 6
Heavy Atoms: 42
Systematic name
Program Version Descriptor
ACDLabs 14.52 {6-[(1,2,3-benzothiadiazol-5-yl)methoxy]-4-(piperidine-1-carbonyl)quinolin-2-yl}[4-(1H-pyrazol-1-yl)piperidin-1-yl]methanone
OpenEye OEToolkits 3.1.0.0 [6-(1,2,3-benzothiadiazol-5-ylmethoxy)-2-(4-pyrazol-1-ylpiperidin-1-yl)carbonyl-quinolin-4-yl]-piperidin-1-yl-methanone
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(N1CCCCC1)c1cc(nc2ccc(cc12)OCc1cc2nnsc2cc1)C(=O)N1CCC(CC1)n1cccn1
InChI InChI 1.06 InChI=1S/C31H31N7O3S/c39-30(36-12-2-1-3-13-36)25-19-28(31(40)37-15-9-22(10-16-37)38-14-4-11-32-38)33-26-7-6-23(18-24(25)26)41-20-21-5-8-29-27(17-21)34-35-42-29/h4-8,11,14,17-19,22H,1-3,9-10,12-13,15-16,20H2
InChIKey InChI 1.06 LYLBFDAAYFDIRY-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 O=C(N1CCC(CC1)n2cccn2)c3cc(C(=O)N4CCCCC4)c5cc(OCc6ccc7snnc7c6)ccc5n3
SMILES CACTVS 3.385 O=C(N1CCC(CC1)n2cccn2)c3cc(C(=O)N4CCCCC4)c5cc(OCc6ccc7snnc7c6)ccc5n3
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1cnn(c1)C2CCN(CC2)C(=O)c3cc(c4cc(ccc4n3)OCc5ccc6c(c5)nns6)C(=O)N7CCCCC7
SMILES OpenEye OEToolkits 3.1.0.0 c1cnn(c1)C2CCN(CC2)C(=O)c3cc(c4cc(ccc4n3)OCc5ccc6c(c5)nns6)C(=O)N7CCCCC7
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