6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid

C18H23ClN4O4 — CID 67878612

IUPAC6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid
SMILESCc1c(N2CCNCC2)c(N)cc2c(=O)cc(C(=O)O)n(C3CC3)c12.OCl
InChIInChI=1S/C18H22N4O3.ClHO/c1-10-16-12(8-13(19)17(10)21-6-4-20-5-7-21)15(23)9-14(18(24)25)22(16)11-2-3-11;1-2/h8-9,11,20H,2-7,19H2,1H3,(H,24,25);2H
InChIKeyNJRNFRLOFXYTKC-UHFFFAOYSA-N
MW394.86 g/mol
LogP1.47
Rot. Bonds3

About 6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid

6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid (PubChem CID 67878612) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is 6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid.

Molecular Properties

Compound Name6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid
PubChem CID67878612
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Name6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid
SMILESCc1c(N2CCNCC2)c(N)cc2c(=O)cc(C(=O)O)n(C3CC3)c12.OCl
InChIInChI=1S/C18H22N4O3.ClHO/c1-10-16-12(8-13(19)17(10)21-6-4-20-5-7-21)15(23)9-14(18(24)25)22(16)11-2-3-11;1-2/h8-9,11,20H,2-7,19H2,1H3,(H,24,25);2H
InChIKeyNJRNFRLOFXYTKC-UHFFFAOYSA-N
XLogP1.47
TPSA120.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid?
The IUPAC name of 6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid (CID 67878612) is 6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid.
What is the SMILES notation for 6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid?
The canonical SMILES for 6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid is Cc1c(N2CCNCC2)c(N)cc2c(=O)cc(C(=O)O)n(C3CC3)c12.OCl.
What is the InChIKey of 6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid?
The InChIKey is NJRNFRLOFXYTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.ClHO/c1-10-16-12(8-13(19)17(10)21-6-4-20-5-7-21)15(23)9-14(18(24)25)22(16)11-2-3-11;1-2/h8-9,11,20H,2-7,19H2,1H3,(H,24,25);2H.
What are the key properties of 6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid?
6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid has a molecular weight of 394.86 g/mol, XLogP of 1.47, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-cyclopropyl-8-methyl-4-oxo-7-piperazin-1-ylquinoline-2-carboxylic acid;hypochlorous acid is sourced from PubChem (CID 67878612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).