5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride

C18H22ClFN4O4 — CID 3025927

IUPAC5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1c(N2CCC(N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
InChIInChI=1S/C18H21FN4O4.ClH/c1-27-17-14-11(13(21)12(19)15(17)22-5-4-8(20)6-22)16(24)10(18(25)26)7-23(14)9-2-3-9;/h7-9H,2-6,20-21H2,1H3,(H,25,26);1H
InChIKeyOSMVERWWVVZBFL-UHFFFAOYSA-N
MW412.85 g/mol
LogP1.72
Rot. Bonds4

About 5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride

5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 3025927) has the molecular formula C18H22ClFN4O4 and a molecular weight of 412.85 g/mol. Its IUPAC name is 5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
PubChem CID3025927
Molecular FormulaC18H22ClFN4O4
Molecular Weight412.85 g/mol
Exact Mass412.13
IUPAC Name5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride
SMILESCOc1c(N2CCC(N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl
InChIInChI=1S/C18H21FN4O4.ClH/c1-27-17-14-11(13(21)12(19)15(17)22-5-4-8(20)6-22)16(24)10(18(25)26)7-23(14)9-2-3-9;/h7-9H,2-6,20-21H2,1H3,(H,25,26);1H
InChIKeyOSMVERWWVVZBFL-UHFFFAOYSA-N
XLogP1.72
TPSA123.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

5-amino-1-cyclopropyl-6-fluoro-7-(4-hydroxy-3,5-dimethylpiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10180361
5-amino-1-cyclopropyl-7-[(3R)-3-[(1R)-1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54429777
5-amino-7-(3-aminoazepan-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 11741218
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-5-hydrazinyl-4-oxoquinoline-3-carboxylic acid;dihydrochloride
CID 67717452
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 14651174
5-amino-7-[(5R,9R)-9-amino-1-oxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 139788186
5-amino-7-(3-aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15298474
5-amino-7-(3-amino-4-methoxypyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19820626
5-amino-7-[(3S)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 67626594
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
[5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67906277
[5-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[(3S)-3-[(1R)-1-(methylamino)ethyl]pyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67553753

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The IUPAC name of 5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 3025927) is 5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride is COc1c(N2CCC(N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl.
What is the InChIKey of 5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride?
The InChIKey is OSMVERWWVVZBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4.ClH/c1-27-17-14-11(13(21)12(19)15(17)22-5-4-8(20)6-22)16(24)10(18(25)26)7-23(14)9-2-3-9;/h7-9H,2-6,20-21H2,1H3,(H,25,26);1H.
What are the key properties of 5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride?
5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 412.85 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 3025927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).