1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C22H27FN2O5 — CID 143016180

IUPAC1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCCCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1CO
InChIInChI=1S/C22H27FN2O5/c1-3-4-12-8-24(9-13(12)11-26)19-17(23)7-15-18(21(19)30-2)25(14-5-6-14)10-16(20(15)27)22(28)29/h7,10,12-14,26H,3-6,8-9,11H2,1-2H3,(H,28,29)
InChIKeyKHLITWUULKGQBK-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.03
Rot. Bonds7

About 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 143016180) has the molecular formula C22H27FN2O5 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID143016180
Molecular FormulaC22H27FN2O5
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Name1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCCCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1CO
InChIInChI=1S/C22H27FN2O5/c1-3-4-12-8-24(9-13(12)11-26)19-17(23)7-15-18(21(19)30-2)25(14-5-6-14)10-16(20(15)27)22(28)29/h7,10,12-14,26H,3-6,8-9,11H2,1-2H3,(H,28,29)
InChIKeyKHLITWUULKGQBK-UHFFFAOYSA-N
XLogP3.03
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
7-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67800647
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(2-oxopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54771367
1-cyclopropyl-7-[3-(2,2-difluoro-1,3-dihydroxypropyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11775439
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 156699670
1-cyclopropyl-6-fluoro-7-[4-(1-hydroxy-2-methoxyethyl)piperidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143016382
1-cyclopropyl-6-fluoro-8-methoxy-7-(4-octanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 118608909

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 143016180) is 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is CCCC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)CC1CO.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KHLITWUULKGQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5/c1-3-4-12-8-24(9-13(12)11-26)19-17(23)7-15-18(21(19)30-2)25(14-5-6-14)10-16(20(15)27)22(28)29/h7,10,12-14,26H,3-6,8-9,11H2,1-2H3,(H,28,29).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 418.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)-4-propylpyrrolidin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143016180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).