Structural Complex
Chemical ID: H7K
IUPAC Name: methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1coc(-c2[nH]nc3c2Cc2cc(CNC4CCCCC4)ccc2-3)c1
InChI: InChI=1S/C21H23N3O/c1-2-5-16(6-3-1)22-13-14-8-9-17-15(11-14)12-18-20(17)23-24-21(18)19-7-4-10-25-19/h4,7-11,16,22H,1-3,5-6,12-13H2,(H,23,24)
InChI Key: PNFKEWPUVVJGCW-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H25 N3 O4
Molecular weight: 407.462
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 7
Heavy Atoms: 30
Systematic name
Program Version Descriptor
ACDLabs 12.01 methyl 5-(6-{[(cis-4-hydroxycyclohexyl)amino]methyl}-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)furan-2-carboxylate
OpenEye OEToolkits 1.7.6 methyl 5-[6-[[(4-oxidanylcyclohexyl)amino]methyl]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]furan-2-carboxylate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(OC)c5oc(c1c3c(nn1)c2ccc(cc2C3)CNC4CCC(O)CC4)cc5
InChI InChI 1.03 InChI=1S/C23H25N3O4/c1-29-23(28)20-9-8-19(30-20)22-18-11-14-10-13(2-7-17(14)21(18)25-26-22)12-24-15-3-5-16(27)6-4-15/h2,7-10,15-16,24,27H,3-6,11-12H2,1H3,(H,25,26)/t15-,16+
InChIKey InChI 1.03 MCIHIBVPUQANQG-IYBDPMFKSA-N
SMILES_CANONICAL CACTVS 3.370 COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4cc(CN[C@@H]5CC[C@H](O)CC5)ccc34
SMILES CACTVS 3.370 COC(=O)c1oc(cc1)c2[nH]nc3c2Cc4cc(CN[CH]5CC[CH](O)CC5)ccc34
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 COC(=O)c1ccc(o1)c2c3c(n[nH]2)-c4ccc(cc4C3)CNC5CCC(CC5)O
SMILES OpenEye OEToolkits 1.7.6 COC(=O)c1ccc(o1)c2c3c(n[nH]2)-c4ccc(cc4C3)CNC5CCC(CC5)O
Chemical Database Mapping
Database Reference ID
ZINC ZINC000101805985
Feedback Form
Name
Email
Institute
Feedback