7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C35H34F2N4O8 — CID 170904456

IUPAC7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(c(F)c1N1CCC[C@H]3CN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)C[C@H]31)c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C35H34F2N4O8/c1-48-25-11-23-26(32(43)21(35(46)47)13-40(23)17-5-6-17)27(37)30(25)39-9-3-4-16-12-38(15-24(16)39)29-22(36)10-19-28(33(29)49-2)41(18-7-8-18)14-20(31(19)42)34(44)45/h10-11,13-14,16-18,24H,3-9,12,15H2,1-2H3,(H,44,45)(H,46,47)/t16-,24+/m0/s1
InChIKeyQWGBURFRIQGVKK-UPCLLVRISA-N
MW676.67 g/mol
LogP4.78
Rot. Bonds8

About 7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 170904456) has the molecular formula C35H34F2N4O8 and a molecular weight of 676.67 g/mol. Its IUPAC name is 7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID170904456
Molecular FormulaC35H34F2N4O8
Molecular Weight676.67 g/mol
Exact Mass676.23
IUPAC Name7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1cc2c(c(F)c1N1CCC[C@H]3CN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)C[C@H]31)c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C35H34F2N4O8/c1-48-25-11-23-26(32(43)21(35(46)47)13-40(23)17-5-6-17)27(37)30(25)39-9-3-4-16-12-38(15-24(16)39)29-22(36)10-19-28(33(29)49-2)41(18-7-8-18)14-20(31(19)42)34(44)45/h10-11,13-14,16-18,24H,3-9,12,15H2,1-2H3,(H,44,45)(H,46,47)/t16-,24+/m0/s1
InChIKeyQWGBURFRIQGVKK-UPCLLVRISA-N
XLogP4.78
TPSA143.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.67
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 167994020
7-[(4aR,7aR)-1-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 171342073
7-[(4aS,7aS)-1-[[4-(hydroxymethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 137352892
potassium 7-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 71464889
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 4259
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143406805
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
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-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388

Frequently Asked Questions

What is the IUPAC name of 7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 170904456) is 7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cc2c(c(F)c1N1CCC[C@H]3CN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4OC)C[C@H]31)c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QWGBURFRIQGVKK-UPCLLVRISA-N. The full InChI is InChI=1S/C35H34F2N4O8/c1-48-25-11-23-26(32(43)21(35(46)47)13-40(23)17-5-6-17)27(37)30(25)39-9-3-4-16-12-38(15-24(16)39)29-22(36)10-19-28(33(29)49-2)41(18-7-8-18)14-20(31(19)42)34(44)45/h10-11,13-14,16-18,24H,3-9,12,15H2,1-2H3,(H,44,45)(H,46,47)/t16-,24+/m0/s1.
What are the key properties of 7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?
7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 676.67 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aS,7aS)-1-(3-carboxy-1-cyclopropyl-5-fluoro-7-methoxy-4-oxoquinolin-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 170904456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).