1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride

C18H21ClN4O5 — CID 44657302

IUPAC1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride
SMILESCC1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)CC[NH2+]1.[Cl-]
InChIInChI=1S/C18H20N4O5.ClH/c1-10-8-20(5-4-19-10)15-7-14-12(6-16(15)22(26)27)17(23)13(18(24)25)9-21(14)11-2-3-11;/h6-7,9-11,19H,2-5,8H2,1H3,(H,24,25);1H
InChIKeyDDUQUTYCUZNRRS-UHFFFAOYSA-N
MW408.84 g/mol
LogP-2.28
Rot. Bonds4

About 1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride

1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride (PubChem CID 44657302) has the molecular formula C18H21ClN4O5 and a molecular weight of 408.84 g/mol. Its IUPAC name is 1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride.

Molecular Properties

Compound Name1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride
PubChem CID44657302
Molecular FormulaC18H21ClN4O5
Molecular Weight408.84 g/mol
Exact Mass408.12
IUPAC Name1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride
SMILESCC1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)CC[NH2+]1.[Cl-]
InChIInChI=1S/C18H20N4O5.ClH/c1-10-8-20(5-4-19-10)15-7-14-12(6-16(15)22(26)27)17(23)13(18(24)25)9-21(14)11-2-3-11;/h6-7,9-11,19H,2-5,8H2,1H3,(H,24,25);1H
InChIKeyDDUQUTYCUZNRRS-UHFFFAOYSA-N
XLogP-2.28
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
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'}

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Related Compounds

7-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 10092266
7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 54792404
7-[(3S)-3-(1-aminoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 67727084
7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10021363
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10109937
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate
CID 11237216
1-cyclopropyl-6-fluoro-7-(3-methyl-4-propylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 13326823
7-[(3S)-3-aminoazepan-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 86334665
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
CID 7070875
1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-sulfanylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 18631753
1-cyclopropyl-6-fluoro-7-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10426868

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride?
The IUPAC name of 1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride (CID 44657302) is 1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride.
What is the SMILES notation for 1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride?
The canonical SMILES for 1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride is CC1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)CC[NH2+]1.[Cl-].
What is the InChIKey of 1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride?
The InChIKey is DDUQUTYCUZNRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5.ClH/c1-10-8-20(5-4-19-10)15-7-14-12(6-16(15)22(26)27)17(23)13(18(24)25)9-21(14)11-2-3-11;/h6-7,9-11,19H,2-5,8H2,1H3,(H,24,25);1H.
What are the key properties of 1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride?
1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride has a molecular weight of 408.84 g/mol, XLogP of -2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride is sourced from PubChem (CID 44657302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).