(3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide

C22H24BrN3O2 — CID 94829210

IUPAC(3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESCN1CCCc2cc(CNC(=O)[C@@H]3CCN(c4ccccc4Br)C3=O)ccc21
InChIInChI=1S/C22H24BrN3O2/c1-25-11-4-5-16-13-15(8-9-19(16)25)14-24-21(27)17-10-12-26(22(17)28)20-7-3-2-6-18(20)23/h2-3,6-9,13,17H,4-5,10-12,14H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyNIWIVXNJNFNGKM-KRWDZBQOSA-N
MW442.36 g/mol
LogP3.50
Rot. Bonds4

About (3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide

(3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 94829210) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is (3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID94829210
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC Name(3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide
SMILESCN1CCCc2cc(CNC(=O)[C@@H]3CCN(c4ccccc4Br)C3=O)ccc21
InChIInChI=1S/C22H24BrN3O2/c1-25-11-4-5-16-13-15(8-9-19(16)25)14-24-21(27)17-10-12-26(22(17)28)20-7-3-2-6-18(20)23/h2-3,6-9,13,17H,4-5,10-12,14H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyNIWIVXNJNFNGKM-KRWDZBQOSA-N
XLogP3.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromophenyl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-oxopyrrolidine-3-carboxamide
CID 60514707
3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177355
1-(2-bromophenyl)-2-oxo-N-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 112834285
(3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide
CID 97016489
1-(2-bromophenyl)-N-(2-hydroxy-2-phenylethyl)-2-oxopyrrolidine-3-carboxamide
CID 112834405
1-(2-bromophenyl)-N-cyclooctyl-2-oxopyrrolidine-3-carboxamide
CID 71893622
1-(2-methoxyphenyl)-N-[(3-methylphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 42853763
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]propanamide
CID 51099812
2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119225559
(3R)-N-benzyl-1-(2-benzylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 93330805
1,1-dimethyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]urea
CID 110478717
N-benzyl-1-(2,5-dimethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 46048894

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide (CID 94829210) is (3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide is CN1CCCc2cc(CNC(=O)[C@@H]3CCN(c4ccccc4Br)C3=O)ccc21.
What is the InChIKey of (3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is NIWIVXNJNFNGKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-25-11-4-5-16-13-15(8-9-19(16)25)14-24-21(27)17-10-12-26(22(17)28)20-7-3-2-6-18(20)23/h2-3,6-9,13,17H,4-5,10-12,14H2,1H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide?
(3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 442.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-bromophenyl)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 94829210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).