(1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide

C24H27N3O3 — CID 95096455

IUPAC(1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide
SMILESO=C(NCCCN1CCCC1=O)[C@@H]1c2ccccc2CC(=O)N1Cc1ccccc1
InChIInChI=1S/C24H27N3O3/c28-21-12-6-14-26(21)15-7-13-25-24(30)23-20-11-5-4-10-19(20)16-22(29)27(23)17-18-8-2-1-3-9-18/h1-5,8-11,23H,6-7,12-17H2,(H,25,30)/t23-/m0/s1
InChIKeyNUIMBPSDNAMKCH-QHCPKHFHSA-N
MW405.50 g/mol
LogP2.44
Rot. Bonds7

About (1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide

(1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096455) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096455
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide
SMILESO=C(NCCCN1CCCC1=O)[C@@H]1c2ccccc2CC(=O)N1Cc1ccccc1
InChIInChI=1S/C24H27N3O3/c28-21-12-6-14-26(21)15-7-13-25-24(30)23-20-11-5-4-10-19(20)16-22(29)27(23)17-18-8-2-1-3-9-18/h1-5,8-11,23H,6-7,12-17H2,(H,25,30)/t23-/m0/s1
InChIKeyNUIMBPSDNAMKCH-QHCPKHFHSA-N
XLogP2.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.44
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

2-benzyl-3-oxo-N-(3-piperidin-1-ylpropyl)-1,4-dihydroisoquinoline-1-carboxamide
CID 53147714
2-(2-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
CID 86917440
cis-(1R,2S)-2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42546160
(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096463
2-(dibenzylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86977003
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]acetamide
CID 124880739
N,2-bis(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147731
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(4-phenylphenyl)acetamide
CID 27258939
1-[3-(benzylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211877
N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopentanecarboxamide
CID 17217958
(1R,2R,3R,4R)-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724800

Frequently Asked Questions

What is the IUPAC name of (1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide (CID 95096455) is (1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide is O=C(NCCCN1CCCC1=O)[C@@H]1c2ccccc2CC(=O)N1Cc1ccccc1.
What is the InChIKey of (1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is NUIMBPSDNAMKCH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-21-12-6-14-26(21)15-7-13-25-24(30)23-20-11-5-4-10-19(20)16-22(29)27(23)17-18-8-2-1-3-9-18/h1-5,8-11,23H,6-7,12-17H2,(H,25,30)/t23-/m0/s1.
What are the key properties of (1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide?
(1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-benzyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).