2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide

C25H31N3O2 — CID 53147714

IUPAC2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide
SMILESO=C(NCCCN1CCCCC1)C1c2ccccc2CC(=O)N1Cc1ccccc1
InChIInChI=1S/C25H31N3O2/c29-23-18-21-12-5-6-13-22(21)24(28(23)19-20-10-3-1-4-11-20)25(30)26-14-9-17-27-15-7-2-8-16-27/h1,3-6,10-13,24H,2,7-9,14-19H2,(H,26,30)
InChIKeyNWEOJHAURXAIDM-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.30
Rot. Bonds7

About 2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide

2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 53147714) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID53147714
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide
SMILESO=C(NCCCN1CCCCC1)C1c2ccccc2CC(=O)N1Cc1ccccc1
InChIInChI=1S/C25H31N3O2/c29-23-18-21-12-5-6-13-22(21)24(28(23)19-20-10-3-1-4-11-20)25(30)26-14-9-17-27-15-7-2-8-16-27/h1,3-6,10-13,24H,2,7-9,14-19H2,(H,26,30)
InChIKeyNWEOJHAURXAIDM-UHFFFAOYSA-N
XLogP3.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide
CID 95096455
3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid
CID 134336892
(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096463
N,2-bis(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147731
(4R)-2-benzyl-N-(3-piperidin-1-ylpropyl)-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 169004751
2-benzyl-1-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1,4-dihydroisoquinolin-3-one
CID 53147686
1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 86929748
N-[3-(azepan-1-yl)propyl]-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 5064221
2,4-diphenyl-1-N,3-N-bis(3-pyrrolidin-1-ylpropyl)cyclobutane-1,3-dicarboxamide;iodomethane
CID 2849414
N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 22580628
N-(cyclohexylmethyl)-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147751
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096226

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of 2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide (CID 53147714) is 2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for 2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for 2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide is O=C(NCCCN1CCCCC1)C1c2ccccc2CC(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is NWEOJHAURXAIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c29-23-18-21-12-5-6-13-22(21)24(28(23)19-20-10-3-1-4-11-20)25(30)26-14-9-17-27-15-7-2-8-16-27/h1,3-6,10-13,24H,2,7-9,14-19H2,(H,26,30).
What are the key properties of 2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide?
2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 53147714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).