Structural Complex
Chemical ID: A1EWZ
IUPAC Name: 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1c2cc(CN3CCCCC3)ccc2CCN1c1cccc(C2(c3nnc[nH]3)CCC2)c1
InChI: InChI=1S/C27H31N5O/c33-25-24-16-20(18-31-13-2-1-3-14-31)8-9-21(24)10-15-32(25)23-7-4-6-22(17-23)27(11-5-12-27)26-28-19-29-30-26/h4,6-9,16-17,19H,1-3,5,10-15,18H2,(H,28,29,30)
InChI Key: KFCTYUPGKGXPAF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C31 H36 F3 N5 O
Molecular weight: 551.646
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 0
Rotatable Bonds: 8
Heavy Atoms: 40
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H36F3N5O/c1-20-6-5-10-38(17-20)18-22-12-26-25(27(13-22)31(32,33)34)9-11-39(28(26)40)24-8-4-7-23(14-24)30(15-21(2)16-30)29-36-35-19-37(29)3/h4,7-8,12-14,19-21H,5-6,9-11,15-18H2,1-3H3/t20-,21-,30+/m0/s1
InChIKey InChI 1.06 PQPUBPMJVGYMCT-FNFPNEPISA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H]1CCCN(C1)Cc2cc3C(=O)N(CCc3c(c2)C(F)(F)F)c4cccc(c4)[C@@]5(C[C@@H](C)C5)c6nncn6C
SMILES CACTVS 3.385 C[CH]1CCCN(C1)Cc2cc3C(=O)N(CCc3c(c2)C(F)(F)F)c4cccc(c4)[C]5(C[CH](C)C5)c6nncn6C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H]1CCCN(C1)Cc2cc3c(c(c2)C(F)(F)F)CCN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C
SMILES OpenEye OEToolkits 2.0.7 CC1CCCN(C1)Cc2cc3c(c(c2)C(F)(F)F)CCN(C3=O)c4cccc(c4)C5(CC(C5)C)c6nncn6C
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