(2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+)

C23H29FN4O6V — CID 25154790

IUPAC(2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+)
SMILESCC(C)C[C@H](N)C(=O)[O-].O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.[O-2].[V+4]
InChIInChI=1S/C17H18FN3O3.C6H13NO2.O.V/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;1-4(2)3-5(7)6(8)9;;/h7-10,19H,1-6H2,(H,23,24);4-5H,3,7H2,1-2H3,(H,8,9);;/q;;-2;+4/p-2/t;5-;;/m.0../s1
InChIKeyGUAGHXINRCZCEH-QEJHLSQBSA-L
MW527.45 g/mol
LogP-0.76
Rot. Bonds6

About (2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+)

(2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+) (PubChem CID 25154790) has the molecular formula C23H29FN4O6V and a molecular weight of 527.45 g/mol. Its IUPAC name is (2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+).

Molecular Properties

Compound Name(2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+)
PubChem CID25154790
Molecular FormulaC23H29FN4O6V
Molecular Weight527.45 g/mol
Exact Mass527.15
IUPAC Name(2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+)
SMILESCC(C)C[C@H](N)C(=O)[O-].O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.[O-2].[V+4]
InChIInChI=1S/C17H18FN3O3.C6H13NO2.O.V/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;1-4(2)3-5(7)6(8)9;;/h7-10,19H,1-6H2,(H,23,24);4-5H,3,7H2,1-2H3,(H,8,9);;/q;;-2;+4/p-2/t;5-;;/m.0../s1
InChIKeyGUAGHXINRCZCEH-QEJHLSQBSA-L
XLogP-0.76
TPSA172.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+) with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
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;methanesulfonic acid
CID 46190771
(Z)-but-2-enedioic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 46190704
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;(2S)-2,6-diaminohexanal
CID 18393348
benzyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 58277080
propyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;2,2,2-trifluoroacetic acid
CID 71600446
1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 140930736
5-[(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carbonyl)amino]pentanoic acid
CID 52950357
1-cyclohexylpiperazine;7-(4-cyclohexylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70353590
1-cyclopropyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one
CID 175129641
7-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10021363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+)?
The IUPAC name of (2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+) (CID 25154790) is (2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+).
What is the SMILES notation for (2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+)?
The canonical SMILES for (2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+) is CC(C)C[C@H](N)C(=O)[O-].O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.[O-2].[V+4].
What is the InChIKey of (2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+)?
The InChIKey is GUAGHXINRCZCEH-QEJHLSQBSA-L. The full InChI is InChI=1S/C17H18FN3O3.C6H13NO2.O.V/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;1-4(2)3-5(7)6(8)9;;/h7-10,19H,1-6H2,(H,23,24);4-5H,3,7H2,1-2H3,(H,8,9);;/q;;-2;+4/p-2/t;5-;;/m.0../s1.
What are the key properties of (2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+)?
(2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+) has a molecular weight of 527.45 g/mol, XLogP of -0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylpentanoate;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate;oxygen(2-);vanadium(4+) is sourced from PubChem (CID 25154790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).