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

C27H30ClFN6O7 — CID 73335365

IUPAC7-[(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
SMILESCOc1c(N2C[C@@H]3CCCN(CC(O)Cn4cc([N+](=O)[O-])nc4Cl)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C27H30ClFN6O7/c1-42-25-22-17(24(37)18(26(38)39)11-34(22)15-4-5-15)7-19(29)23(25)32-8-14-3-2-6-31(20(14)12-32)9-16(36)10-33-13-21(35(40)41)30-27(33)28/h7,11,13-16,20,36H,2-6,8-10,12H2,1H3,(H,38,39)/t14-,16?,20+/m0/s1
InChIKeyGJHOPJYZADDCBH-MEYYYXTJSA-N
MW605.02 g/mol
LogP2.90
Rot. Bonds9

About 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

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 (PubChem CID 73335365) has the molecular formula C27H30ClFN6O7 and a molecular weight of 605.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID73335365
Molecular FormulaC27H30ClFN6O7
Molecular Weight605.02 g/mol
Exact Mass604.18
IUPAC Name7-[(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
SMILESCOc1c(N2C[C@@H]3CCCN(CC(O)Cn4cc([N+](=O)[O-])nc4Cl)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C27H30ClFN6O7/c1-42-25-22-17(24(37)18(26(38)39)11-34(22)15-4-5-15)7-19(29)23(25)32-8-14-3-2-6-31(20(14)12-32)9-16(36)10-33-13-21(35(40)41)30-27(33)28/h7,11,13-16,20,36H,2-6,8-10,12H2,1H3,(H,38,39)/t14-,16?,20+/m0/s1
InChIKeyGJHOPJYZADDCBH-MEYYYXTJSA-N
XLogP2.90
TPSA156.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.02
LogP ≤ 52.90
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-[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 with MolForge

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Related Compounds

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
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-(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-[(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
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(N2C[C@@H]3CCCN(CC(O)Cn4cc([N+](=O)[O-])nc4Cl)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 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?
The InChIKey is GJHOPJYZADDCBH-MEYYYXTJSA-N. The full InChI is InChI=1S/C27H30ClFN6O7/c1-42-25-22-17(24(37)18(26(38)39)11-34(22)15-4-5-15)7-19(29)23(25)32-8-14-3-2-6-31(20(14)12-32)9-16(36)10-33-13-21(35(40)41)30-27(33)28/h7,11,13-16,20,36H,2-6,8-10,12H2,1H3,(H,38,39)/t14-,16?,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.02 g/mol, XLogP of 2.90, 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-[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 is sourced from PubChem (CID 73335365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).