1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C19H22N2O4 — CID 91022278

IUPAC1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@H]1CN(c2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)CC[C@@H]1O
InChIInChI=1S/C19H22N2O4/c1-11-9-20(7-6-17(11)22)13-4-5-16-14(8-13)18(23)15(19(24)25)10-21(16)12-2-3-12/h4-5,8,10-12,17,22H,2-3,6-7,9H2,1H3,(H,24,25)/t11-,17-/m0/s1
InChIKeyXQKPFXNVKFAGIF-GTNSWQLSSA-N
MW342.40 g/mol
LogP2.24
Rot. Bonds3

About 1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 91022278) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID91022278
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@H]1CN(c2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)CC[C@@H]1O
InChIInChI=1S/C19H22N2O4/c1-11-9-20(7-6-17(11)22)13-4-5-16-14(8-13)18(23)15(19(24)25)10-21(16)12-2-3-12/h4-5,8,10-12,17,22H,2-3,6-7,9H2,1H3,(H,24,25)/t11-,17-/m0/s1
InChIKeyXQKPFXNVKFAGIF-GTNSWQLSSA-N
XLogP2.24
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10109937
1-cyclopropyl-7-(3-ethyl-4,5-dimethylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 20631370
1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 82248137
6,7-dichloro-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 13385164
1-cyclopropyl-5-methylindole-3-carboxylic acid
CID 115029082
1-cyclopropyl-6-fluoro-7-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10426868
1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;1,4-diazepane
CID 142119061
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
(12S)-7-fluoro-8-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354588
1-cyclopropyl-6-[(E)-3-(2-hydroxyethoxy)prop-1-enyl]-4-oxoquinoline-3-carboxylic acid
CID 59864145
6-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277610
1-methyl-4-oxo-6-piperidin-1-ylquinoline-3-carboxylic acid
CID 82249897

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 91022278) is 1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid is C[C@H]1CN(c2ccc3c(c2)c(=O)c(C(=O)O)cn3C2CC2)CC[C@@H]1O.
What is the InChIKey of 1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is XQKPFXNVKFAGIF-GTNSWQLSSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11-9-20(7-6-17(11)22)13-4-5-16-14(8-13)18(23)15(19(24)25)10-21(16)12-2-3-12/h4-5,8,10-12,17,22H,2-3,6-7,9H2,1H3,(H,24,25)/t11-,17-/m0/s1.
What are the key properties of 1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 91022278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).