(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide

C23H27N3O2 — CID 42538473

IUPAC(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CCCN(CC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C23H27N3O2/c27-22(26-14-12-18-7-4-5-8-19(18)16-26)17-25-13-6-9-20(15-25)23(28)24-21-10-2-1-3-11-21/h1-5,7-8,10-11,20H,6,9,12-17H2,(H,24,28)/t20-/m0/s1
InChIKeyCVCNASVXPRSYPF-FQEVSTJZSA-N
MW377.49 g/mol
LogP2.92
Rot. Bonds4

About (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide

(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide (PubChem CID 42538473) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
PubChem CID42538473
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CCCN(CC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C23H27N3O2/c27-22(26-14-12-18-7-4-5-8-19(18)16-26)17-25-13-6-9-20(15-25)23(28)24-21-10-2-1-3-11-21/h1-5,7-8,10-11,20H,6,9,12-17H2,(H,24,28)/t20-/m0/s1
InChIKeyCVCNASVXPRSYPF-FQEVSTJZSA-N
XLogP2.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide with MolForge

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Related Compounds

1-(2-anilino-2-oxoethyl)-N-phenylpiperidine-3-carboxamide
CID 17496230
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918451
1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 18125292
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 18142476
2-[(3S)-3-aminopyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81491436
4-[(3S)-3-(phenylcarbamoyl)piperidin-1-yl]butanoic acid
CID 124576176
1-[(2,6-dichlorophenyl)methyl]-N-phenylpiperidine-3-carboxamide
CID 43918962
(3S)-1-(3,3-diphenylpropanoyl)-N-phenylpiperidine-3-carboxamide
CID 27745627
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
1-benzyl-N-[3-(phenylcarbamoylamino)phenyl]piperidine-3-carboxamide
CID 47074842
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942958

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide (CID 42538473) is (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide is O=C(Nc1ccccc1)[C@H]1CCCN(CC(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide?
The InChIKey is CVCNASVXPRSYPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-22(26-14-12-18-7-4-5-8-19(18)16-26)17-25-13-6-9-20(15-25)23(28)24-21-10-2-1-3-11-21/h1-5,7-8,10-11,20H,6,9,12-17H2,(H,24,28)/t20-/m0/s1.
What are the key properties of (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide?
(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 42538473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).