1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid

C24H24N4O5 — CID 25198952

IUPAC1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)CC1c1ccccc1
InChIInChI=1S/C24H24N4O5/c1-25-9-10-26(14-22(25)15-5-3-2-4-6-15)20-12-19-17(11-21(20)28(32)33)23(29)18(24(30)31)13-27(19)16-7-8-16/h2-6,11-13,16,22H,7-10,14H2,1H3,(H,30,31)
InChIKeyQHJLWYFWLQLCPM-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.44
Rot. Bonds5

About 1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 25198952) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid
PubChem CID25198952
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCN1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)CC1c1ccccc1
InChIInChI=1S/C24H24N4O5/c1-25-9-10-26(14-22(25)15-5-3-2-4-6-15)20-12-19-17(11-21(20)28(32)33)23(29)18(24(30)31)13-27(19)16-7-8-16/h2-6,11-13,16,22H,7-10,14H2,1H3,(H,30,31)
InChIKeyQHJLWYFWLQLCPM-UHFFFAOYSA-N
XLogP3.44
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid (CID 25198952) is 1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid is CN1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)CC1c1ccccc1.
What is the InChIKey of 1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QHJLWYFWLQLCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-25-9-10-26(14-22(25)15-5-3-2-4-6-15)20-12-19-17(11-21(20)28(32)33)23(29)18(24(30)31)13-27(19)16-7-8-16/h2-6,11-13,16,22H,7-10,14H2,1H3,(H,30,31).
What are the key properties of 1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 448.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(4-methyl-3-phenylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 25198952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).