1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one

C34H38N4O5 — CID 23848217

IUPAC1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCc1ccc(C2C(C(=O)c3ccccc3)C(c3ccc([N+](=O)[O-])cc3)C(C(=O)N3CCNCC3)N2C(=O)CC(C)C)cc1
InChIInChI=1S/C34H38N4O5/c1-22(2)21-28(39)37-31(25-11-9-23(3)10-12-25)30(33(40)26-7-5-4-6-8-26)29(24-13-15-27(16-14-24)38(42)43)32(37)34(41)36-19-17-35-18-20-36/h4-16,22,29-32,35H,17-21H2,1-3H3
InChIKeyJDFOFZUATZDWOB-UHFFFAOYSA-N
MW582.70 g/mol
LogP4.92
Rot. Bonds8

About 1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one

1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 23848217) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is 1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID23848217
Molecular FormulaC34H38N4O5
Molecular Weight582.70 g/mol
Exact Mass582.28
IUPAC Name1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCc1ccc(C2C(C(=O)c3ccccc3)C(c3ccc([N+](=O)[O-])cc3)C(C(=O)N3CCNCC3)N2C(=O)CC(C)C)cc1
InChIInChI=1S/C34H38N4O5/c1-22(2)21-28(39)37-31(25-11-9-23(3)10-12-25)30(33(40)26-7-5-4-6-8-26)29(24-13-15-27(16-14-24)38(42)43)32(37)34(41)36-19-17-35-18-20-36/h4-16,22,29-32,35H,17-21H2,1-3H3
InChIKeyJDFOFZUATZDWOB-UHFFFAOYSA-N
XLogP4.92
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.70
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one 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

[3-benzoyl-2-(4-methylphenyl)-4-phenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 23738792
1-[4-benzoyl-3-(4-nitrophenyl)-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidin-1-yl]-2-methoxyethanone
CID 23793320
1-[3-benzoyl-2,4-diphenyl-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23798025
4-(4-nitrobenzoyl)-2-(piperazine-1-carbonyl)-N-propan-2-yl-3,5-dithiophen-2-ylpyrrolidine-1-carboxamide
CID 23966683
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 23992015
4-(4-methoxybenzoyl)-N-(4-methylphenyl)-3-phenyl-2-(piperazine-1-carbonyl)-5-thiophen-2-ylpyrrolidine-1-carboxamide
CID 23741857
1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23903316
4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 70864332
(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
CID 102104980
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23932091
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
4-nitro-N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]benzamide
CID 11406430

Frequently Asked Questions

What is the IUPAC name of 1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 23848217) is 1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one is Cc1ccc(C2C(C(=O)c3ccccc3)C(c3ccc([N+](=O)[O-])cc3)C(C(=O)N3CCNCC3)N2C(=O)CC(C)C)cc1.
What is the InChIKey of 1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is JDFOFZUATZDWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-22(2)21-28(39)37-31(25-11-9-23(3)10-12-25)30(33(40)26-7-5-4-6-8-26)29(24-13-15-27(16-14-24)38(42)43)32(37)34(41)36-19-17-35-18-20-36/h4-16,22,29-32,35H,17-21H2,1-3H3.
What are the key properties of 1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 582.70 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzoyl-2-(4-methylphenyl)-4-(4-nitrophenyl)-5-(piperazine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 23848217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).