Structural Complex
Chemical ID: A1CIP
IUPAC Name: {6-[(3R,4R)-1-cyclobutyl-4-ethylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl}acetonitrile
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1ccc2ccccc2c1)[C@@H]1CCCN(C2CCC2)C1
InChI: InChI=1S/C20H23NO/c22-20(17-11-10-15-5-1-2-6-16(15)13-17)18-7-4-12-21(14-18)19-8-3-9-19/h1-2,5-6,10-11,13,18-19H,3-4,7-9,12,14H2/t18-/m1/s1
InChI Key: NZMWCWQMQKRDSM-GOSISDBHSA-N
Physiochemical Descriptor:
Formula: C25 H30 N2 O2
Molecular weight: 390.518
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 0
Rotatable Bonds: 8
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 14.52 {6-[(3R,4R)-1-cyclobutyl-4-ethylpiperidine-3-carbonyl]-2-methoxynaphthalen-1-yl}acetonitrile
OpenEye OEToolkits 3.1.0.0 2-[6-[(3~{R},4~{R})-1-cyclobutyl-4-ethyl-piperidin-3-yl]carbonyl-2-methoxy-naphthalen-1-yl]ethanenitrile
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 COc1ccc2cc(ccc2c1CC#N)C(=O)C1CN(CCC1CC)C1CCC1
InChI InChI 1.06 InChI=1S/C25H30N2O2/c1-3-17-12-14-27(20-5-4-6-20)16-23(17)25(28)19-7-9-21-18(15-19)8-10-24(29-2)22(21)11-13-26/h7-10,15,17,20,23H,3-6,11-12,14,16H2,1-2H3/t17-,23+/m1/s1
InChIKey InChI 1.06 IVYXIZSSLAKIFL-HXOBKFHXSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@@H]1CCN(C[C@@H]1C(=O)c2ccc3c(ccc(OC)c3CC#N)c2)C4CCC4
SMILES CACTVS 3.385 CC[CH]1CCN(C[CH]1C(=O)c2ccc3c(ccc(OC)c3CC#N)c2)C4CCC4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC[C@@H]1CCN(C[C@@H]1C(=O)c2ccc3c(c2)ccc(c3CC#N)OC)C4CCC4
SMILES OpenEye OEToolkits 3.1.0.0 CCC1CCN(CC1C(=O)c2ccc3c(c2)ccc(c3CC#N)OC)C4CCC4
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