2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone

C42H47N3O2 — CID 159940455

IUPAC2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)C[C@@H]1CCCN(Cc2ccccc2)C1.O=c1c2ccccc2ccn1[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H22N2O.C21H25NO/c24-21-20-11-5-4-9-18(20)12-14-23(21)19-10-6-13-22(16-19)15-17-7-2-1-3-8-17;1-17-8-5-6-12-20(17)21(23)14-19-11-7-13-22(16-19)15-18-9-3-2-4-10-18/h1-5,7-9,11-12,14,19H,6,10,13,15-16H2;2-6,8-10,12,19H,7,11,13-16H2,1H3/t2*19-/m10/s1
InChIKeyOAUQCHSDSVHDPS-OYPHMNEHSA-N
MW625.86 g/mol
LogP8.32
Rot. Bonds8

About 2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone

2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone (PubChem CID 159940455) has the molecular formula C42H47N3O2 and a molecular weight of 625.86 g/mol. Its IUPAC name is 2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone
PubChem CID159940455
Molecular FormulaC42H47N3O2
Molecular Weight625.86 g/mol
Exact Mass625.37
IUPAC Name2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)C[C@@H]1CCCN(Cc2ccccc2)C1.O=c1c2ccccc2ccn1[C@@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H22N2O.C21H25NO/c24-21-20-11-5-4-9-18(20)12-14-23(21)19-10-6-13-22(16-19)15-17-7-2-1-3-8-17;1-17-8-5-6-12-20(17)21(23)14-19-11-7-13-22(16-19)15-18-9-3-2-4-10-18/h1-5,7-9,11-12,14,19H,6,10,13,15-16H2;2-6,8-10,12,19H,7,11,13-16H2,1H3/t2*19-/m10/s1
InChIKeyOAUQCHSDSVHDPS-OYPHMNEHSA-N
XLogP8.32
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.86
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
N-(1-benzylpiperidin-3-yl)-2-methylbenzamide
CID 42958722
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
2-(3-ethylpiperidin-1-yl)-1-(2-methylphenyl)ethanone
CID 43797125
1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxopyridine-3-carboxylic acid
CID 137457786
2-amino-N-[[(3S)-1-benzylpiperidin-3-yl]methyl]acetamide
CID 96553013
1-(4-benzylpiperazin-1-yl)-3-[1-[(2-methylphenyl)methyl]piperidin-3-yl]propan-1-one
CID 45184042
N-[[1-[(4-hydroxyphenyl)methyl]piperidin-3-yl]methyl]naphthalene-1-carboxamide
CID 45190230
N-[(1-benzylpiperidin-3-yl)methyl]ethanesulfonamide
CID 47454552
diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate
CID 2780386
2-(1-benzylpyrrolidin-3-yl)-4-methylisoindol-1-ol
CID 90929620
4-(1-benzylpiperidin-3-yl)piperazine-1-carboxylic acid
CID 68706242

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone (CID 159940455) is 2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)C[C@@H]1CCCN(Cc2ccccc2)C1.O=c1c2ccccc2ccn1[C@@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone?
The InChIKey is OAUQCHSDSVHDPS-OYPHMNEHSA-N. The full InChI is InChI=1S/C21H22N2O.C21H25NO/c24-21-20-11-5-4-9-18(20)12-14-23(21)19-10-6-13-22(16-19)15-17-7-2-1-3-8-17;1-17-8-5-6-12-20(17)21(23)14-19-11-7-13-22(16-19)15-18-9-3-2-4-10-18/h1-5,7-9,11-12,14,19H,6,10,13,15-16H2;2-6,8-10,12,19H,7,11,13-16H2,1H3/t2*19-/m10/s1.
What are the key properties of 2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone?
2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone has a molecular weight of 625.86 g/mol, XLogP of 8.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-benzylpiperidin-3-yl]isoquinolin-1-one;2-[(3S)-1-benzylpiperidin-3-yl]-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 159940455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).