7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

C29H28FN3O4 — CID 159638942

IUPAC7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CC[C@@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(-c4ccc(C)cc4)cc3)c12
InChIInChI=1S/C29H28FN3O4/c1-17-3-7-19(8-4-17)20-9-5-18(6-10-20)14-33-16-23(29(35)36)27(34)22-13-24(30)26(28(37-2)25(22)33)32-12-11-21(31)15-32/h3-10,13,16,21H,11-12,14-15,31H2,1-2H3,(H,35,36)/t21-/m1/s1
InChIKeyJPKLPWCRGUEZTH-OAQYLSRUSA-N
MW501.56 g/mol
LogP4.41
Rot. Bonds6

About 7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid

7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 159638942) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is 7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID159638942
Molecular FormulaC29H28FN3O4
Molecular Weight501.56 g/mol
Exact Mass501.21
IUPAC Name7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CC[C@@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(-c4ccc(C)cc4)cc3)c12
InChIInChI=1S/C29H28FN3O4/c1-17-3-7-19(8-4-17)20-9-5-18(6-10-20)14-33-16-23(29(35)36)27(34)22-13-24(30)26(28(37-2)25(22)33)32-12-11-21(31)15-32/h3-10,13,16,21H,11-12,14-15,31H2,1-2H3,(H,35,36)/t21-/m1/s1
InChIKeyJPKLPWCRGUEZTH-OAQYLSRUSA-N
XLogP4.41
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 142372728
6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 134603936
7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
CID 134814335
7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylic acid
CID 19992246
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 134603981
7-(3-aminopyrrolidin-1-yl)-1-tert-butyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19992244
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
8-ethenyl-7-(3-ethylpyrrolidin-1-yl)-6-fluoro-1-[(4-phenylphenyl)methyl]-3-prop-1-en-2-ylquinolin-4-one
CID 142372712
1-(5-amino-2,4-difluorophenyl)-7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10320807

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 159638942) is 7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is COc1c(N2CC[C@@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(-c4ccc(C)cc4)cc3)c12.
What is the InChIKey of 7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JPKLPWCRGUEZTH-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-17-3-7-19(8-4-17)20-9-5-18(6-10-20)14-33-16-23(29(35)36)27(34)22-13-24(30)26(28(37-2)25(22)33)32-12-11-21(31)15-32/h3-10,13,16,21H,11-12,14-15,31H2,1-2H3,(H,35,36)/t21-/m1/s1.
What are the key properties of 7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 501.56 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 159638942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).