5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid

C22H27FN4O4 — CID 52950357

IUPAC5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C22H27FN4O4/c23-17-11-15-18(12-19(17)26-9-7-24-8-10-26)27(14-4-5-14)13-16(21(15)30)22(31)25-6-2-1-3-20(28)29/h11-14,24H,1-10H2,(H,25,31)(H,28,29)
InChIKeyKMPAECNRHJHRPQ-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.87
Rot. Bonds8

About 5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid

5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid (PubChem CID 52950357) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is 5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid
PubChem CID52950357
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Name5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIInChI=1S/C22H27FN4O4/c23-17-11-15-18(12-19(17)26-9-7-24-8-10-26)27(14-4-5-14)13-16(21(15)30)22(31)25-6-2-1-3-20(28)29/h11-14,24H,1-10H2,(H,25,31)(H,28,29)
InChIKeyKMPAECNRHJHRPQ-UHFFFAOYSA-N
XLogP1.87
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
benzyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 58277080
7-[4-[18-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-18-oxooctadecanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56933504
2-[(Z)-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 56926767
1-cyclopropyl-N-[2-(diethylamino)ethyl]-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxamide
CID 46861247
1-cyclohexylpiperazine;7-(4-cyclohexylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70353590
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;(2S)-2,6-diaminohexanal
CID 18393348
1-cyclopropyl-6-fluoro-N-[(3R,6S)-2-hydroxy-6-(2-oxopropyl)oxaborinan-3-yl]-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 165089599
propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 71600446

Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid (CID 52950357) is 5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid is O=C(O)CCCCNC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.
What is the InChIKey of 5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid?
The InChIKey is KMPAECNRHJHRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c23-17-11-15-18(12-19(17)26-9-7-24-8-10-26)27(14-4-5-14)13-16(21(15)30)22(31)25-6-2-1-3-20(28)29/h11-14,24H,1-10H2,(H,25,31)(H,28,29).
What are the key properties of 5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid?
5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid has a molecular weight of 430.48 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 52950357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).