(3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid

C24H27N3O3 — CID 98046059

IUPAC(3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3c(cc2-c2ccccc2)C(=O)[C@@H](C(=O)O)CN3C2CC2)CC1
InChIInChI=1S/C24H27N3O3/c1-25-9-11-26(12-10-25)21-14-22-19(13-18(21)16-5-3-2-4-6-16)23(28)20(24(29)30)15-27(22)17-7-8-17/h2-6,13-14,17,20H,7-12,15H2,1H3,(H,29,30)/t20-/m0/s1
InChIKeyOUWPXSVQYUGQLS-FQEVSTJZSA-N
MW405.50 g/mol
LogP2.97
Rot. Bonds4

About (3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid

(3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid (PubChem CID 98046059) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid
PubChem CID98046059
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3c(cc2-c2ccccc2)C(=O)[C@@H](C(=O)O)CN3C2CC2)CC1
InChIInChI=1S/C24H27N3O3/c1-25-9-11-26(12-10-25)21-14-22-19(13-18(21)16-5-3-2-4-6-16)23(28)20(24(29)30)15-27(22)17-7-8-17/h2-6,13-14,17,20H,7-12,15H2,1H3,(H,29,30)/t20-/m0/s1
InChIKeyOUWPXSVQYUGQLS-FQEVSTJZSA-N
XLogP2.97
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid 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-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 150948832
1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 71030172
1-cyclopropyl-6-fluoro-7-[4-[3-(2-oxido-4,9-dioxo-1,2-dihydrobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 130182521
4-(4-methylpiperazin-1-yl)-3-phenylbenzaldehyde
CID 11482900
4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid
CID 174724513
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinolin-7-yl)piperazine-1-carbonyl]oxymethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 146613414
1-cyclobutyl-2,3-dihydroindole-3-carboxylic acid
CID 115115180
2-(4-cyclopropylpiperazin-1-yl)benzoic acid
CID 28802166
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
2-oxo-1-(2-phenylphenyl)pyrrolidine-3-carboxylic acid
CID 24688652
2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid
CID 70365592

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid?
The IUPAC name of (3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid (CID 98046059) is (3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid is CN1CCN(c2cc3c(cc2-c2ccccc2)C(=O)[C@@H](C(=O)O)CN3C2CC2)CC1.
What is the InChIKey of (3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid?
The InChIKey is OUWPXSVQYUGQLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-25-9-11-26(12-10-25)21-14-22-19(13-18(21)16-5-3-2-4-6-16)23(28)20(24(29)30)15-27(22)17-7-8-17/h2-6,13-14,17,20H,7-12,15H2,1H3,(H,29,30)/t20-/m0/s1.
What are the key properties of (3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid?
(3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclopropyl-7-(4-methylpiperazin-1-yl)-4-oxo-6-phenyl-2,3-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 98046059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).