1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

C24H29N3O2 — CID 86929748

IUPAC1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C24H29N3O2/c28-23-15-22(18-27(23)16-19-7-2-1-3-8-19)24(29)25-12-6-13-26-14-11-20-9-4-5-10-21(20)17-26/h1-5,7-10,22H,6,11-18H2,(H,25,29)
InChIKeyATBCTOGLPQXDQF-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.60
Rot. Bonds7

About 1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 86929748) has the molecular formula C24H29N3O2 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID86929748
Molecular FormulaC24H29N3O2
Molecular Weight391.51 g/mol
Exact Mass391.23
IUPAC Name1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCCCN1CCc2ccccc2C1)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C24H29N3O2/c28-23-15-22(18-27(23)16-19-7-2-1-3-8-19)24(29)25-12-6-13-26-14-11-20-9-4-5-10-21(20)17-26/h1-5,7-10,22H,6,11-18H2,(H,25,29)
InChIKeyATBCTOGLPQXDQF-UHFFFAOYSA-N
XLogP2.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.60
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

1-cyclopentyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 86929747
(3S)-1-benzyl-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 93017350
1-benzyl-N-[3-(methylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 119431391
1-benzyl-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 4827205
(3S)-1-benzyl-N-[2-(methanesulfonamido)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 36903548
N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 6624412
1-[(4-chlorophenyl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113183699
1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108572361
(3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017903
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 55336569
(3S)-5-oxo-1-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)pyrrolidine-3-carboxamide
CID 94115136
(3R)-1-[(4-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 92696440

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide (CID 86929748) is 1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide is O=C(NCCCN1CCc2ccccc2C1)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ATBCTOGLPQXDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c28-23-15-22(18-27(23)16-19-7-2-1-3-8-19)24(29)25-12-6-13-26-14-11-20-9-4-5-10-21(20)17-26/h1-5,7-10,22H,6,11-18H2,(H,25,29).
What are the key properties of 1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 391.51 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 86929748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).