(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

C21H23N3O3 — CID 112765925

IUPAC(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESCC1CCc2ccccc2N1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O3/c1-15-8-9-16-6-2-3-7-18(16)23(15)21(25)17-10-11-19(20(14-17)24(26)27)22-12-4-5-13-22/h2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3
InChIKeyUZTWVPYPMZTOBB-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.18
Rot. Bonds3

About (2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 112765925) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
PubChem CID112765925
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESCC1CCc2ccccc2N1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O3/c1-15-8-9-16-6-2-3-7-18(16)23(15)21(25)17-10-11-19(20(14-17)24(26)27)22-12-4-5-13-22/h2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3
InChIKeyUZTWVPYPMZTOBB-UHFFFAOYSA-N
XLogP4.18
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone 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

[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9488429
(4-chloro-3-nitrophenyl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2933461
[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 1245939
3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone
CID 7390314
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
3-nitro-4-piperidin-1-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7891549
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
(4-ethylphenyl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 112765959
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 16582546

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of (2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (CID 112765925) is (2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for (2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for (2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is CC1CCc2ccccc2N1C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is UZTWVPYPMZTOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15-8-9-16-6-2-3-7-18(16)23(15)21(25)17-10-11-19(20(14-17)24(26)27)22-12-4-5-13-22/h2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3.
What are the key properties of (2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 365.43 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 112765925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).