7-[(4aS,7aS)-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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

C28H33FN6O7 — CID 73335364

IUPAC7-[(4aS,7aS)-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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
SMILESCOc1c(N2C[C@@H]3CCCN(CC(O)Cn4c([N+](=O)[O-])cnc4C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C28H33FN6O7/c1-15-30-9-23(35(40)41)33(15)12-18(36)11-31-7-3-4-16-10-32(14-22(16)31)25-21(29)8-19-24(27(25)42-2)34(17-5-6-17)13-20(26(19)37)28(38)39/h8-9,13,16-18,22,36H,3-7,10-12,14H2,1-2H3,(H,38,39)/t16-,18?,22+/m0/s1
InChIKeyCCGYUQOYTDSLCV-DGNGOZCVSA-N
MW584.61 g/mol
LogP2.56
Rot. Bonds9

About 7-[(4aS,7aS)-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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 73335364) has the molecular formula C28H33FN6O7 and a molecular weight of 584.61 g/mol. Its IUPAC name is 7-[(4aS,7aS)-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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 CID73335364
Molecular FormulaC28H33FN6O7
Molecular Weight584.61 g/mol
Exact Mass584.24
IUPAC Name7-[(4aS,7aS)-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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
SMILESCOc1c(N2C[C@@H]3CCCN(CC(O)Cn4c([N+](=O)[O-])cnc4C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C28H33FN6O7/c1-15-30-9-23(35(40)41)33(15)12-18(36)11-31-7-3-4-16-10-32(14-22(16)31)25-21(29)8-19-24(27(25)42-2)34(17-5-6-17)13-20(26(19)37)28(38)39/h8-9,13,16-18,22,36H,3-7,10-12,14H2,1-2H3,(H,38,39)/t16-,18?,22+/m0/s1
InChIKeyCCGYUQOYTDSLCV-DGNGOZCVSA-N
XLogP2.56
TPSA156.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[(4aS,7aS)-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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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Related Compounds

7-[(4aS,7aS)-1-[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-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 73335365
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 73335263
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
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-[(4aS,7aS)-1-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)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 59845513
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-[(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
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
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-[(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

Frequently Asked Questions

What is the IUPAC name of 7-[(4aS,7aS)-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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 73335364) is 7-[(4aS,7aS)-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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 COc1c(N2C[C@@H]3CCCN(CC(O)Cn4c([N+](=O)[O-])cnc4C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 7-[(4aS,7aS)-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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 CCGYUQOYTDSLCV-DGNGOZCVSA-N. The full InChI is InChI=1S/C28H33FN6O7/c1-15-30-9-23(35(40)41)33(15)12-18(36)11-31-7-3-4-16-10-32(14-22(16)31)25-21(29)8-19-24(27(25)42-2)34(17-5-6-17)13-20(26(19)37)28(38)39/h8-9,13,16-18,22,36H,3-7,10-12,14H2,1-2H3,(H,38,39)/t16-,18?,22+/m0/s1.
What are the key properties of 7-[(4aS,7aS)-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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 584.61 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aS,7aS)-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-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 73335364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).