(3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile

C25H27N3O2 — CID 95871680

IUPAC(3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile
SMILESCOc1ccc(-c2nc3cc(C)ccc3cc2CN2CCC[C@H](C#N)C2)cc1OC
InChIInChI=1S/C25H27N3O2/c1-17-6-7-19-12-21(16-28-10-4-5-18(14-26)15-28)25(27-22(19)11-17)20-8-9-23(29-2)24(13-20)30-3/h6-9,11-13,18H,4-5,10,15-16H2,1-3H3/t18-/m1/s1
InChIKeyDJMKPBIYMAFENW-GOSISDBHSA-N
MW401.51 g/mol
LogP4.96
Rot. Bonds5

About (3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile

(3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile (PubChem CID 95871680) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile
PubChem CID95871680
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile
SMILESCOc1ccc(-c2nc3cc(C)ccc3cc2CN2CCC[C@H](C#N)C2)cc1OC
InChIInChI=1S/C25H27N3O2/c1-17-6-7-19-12-21(16-28-10-4-5-18(14-26)15-28)25(27-22(19)11-17)20-8-9-23(29-2)24(13-20)30-3/h6-9,11-13,18H,4-5,10,15-16H2,1-3H3/t18-/m1/s1
InChIKeyDJMKPBIYMAFENW-GOSISDBHSA-N
XLogP4.96
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-7-methylquinoline
CID 70721722
(3S)-N-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]-N,1-dimethylpyrrolidin-3-amine
CID 95871411
1-[[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl]piperidin-3-ol
CID 70785675
4-[[2-(4-methoxyphenyl)-7-methylquinolin-3-yl]methyl]-1-methylpiperazin-2-one
CID 70763782
N-cyclopropyl-N-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]thiophene-2-carboxamide
CID 42417365
N-cyclopropyl-N-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]-1,3-thiazole-5-carboxamide
CID 42451188
[1-[(2-chloro-7-methylquinolin-3-yl)methyl]piperidin-3-yl]methanol
CID 60661917
4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane
CID 70769094
1-[(2-chloro-7-methylquinolin-3-yl)methyl]piperidine-3-carbaldehyde
CID 62654035
(3S)-1-[(2-chloro-7-methylquinolin-3-yl)methyl]pyrrolidin-3-amine
CID 81491962
4-[[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl]-1-methylpiperazin-2-one
CID 70738695
(3S)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-amine
CID 81492387

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile?
The IUPAC name of (3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile (CID 95871680) is (3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile is COc1ccc(-c2nc3cc(C)ccc3cc2CN2CCC[C@H](C#N)C2)cc1OC.
What is the InChIKey of (3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile?
The InChIKey is DJMKPBIYMAFENW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-17-6-7-19-12-21(16-28-10-4-5-18(14-26)15-28)25(27-22(19)11-17)20-8-9-23(29-2)24(13-20)30-3/h6-9,11-13,18H,4-5,10,15-16H2,1-3H3/t18-/m1/s1.
What are the key properties of (3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile?
(3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile has a molecular weight of 401.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-(3,4-dimethoxyphenyl)-7-methylquinolin-3-yl]methyl]piperidine-3-carbonitrile is sourced from PubChem (CID 95871680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).