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

C29H32FN3O5 — CID 137352892

About 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

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 (PubChem CID 137352892) has the molecular formula C29H32FN3O5 and a molecular weight of 521.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 137352892
• Molecular Formula: C29H32FN3O5
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.23
• IUPAC Name: 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
• SMILES: COc1c(N2C[C@@H]3CCCN(Cc4ccc(CO)cc4)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
• InChI: InChI=1S/C29H32FN3O5/c1-38-28-25-21(27(35)22(29(36)37)14-33(25)20-8-9-20)11-23(30)26(28)32-13-19-3-2-10-31(24(19)15-32)12-17-4-6-18(16-34)7-5-17/h4-7,11,14,19-20,24,34H,2-3,8-10,12-13,15-16H2,1H3,(H,36,37)/t19-,24+/m0/s1
• InChIKey: AHZQKDPDVXWLPH-YADARESESA-N
• XLogP: 3.78
• TPSA: 95.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1c(N2C[C@@H]3CCCN(Cc4ccc(CO)cc4)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.

What is the InChIKey of 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?

The InChIKey is AHZQKDPDVXWLPH-YADARESESA-N. The full InChI is InChI=1S/C29H32FN3O5/c1-38-28-25-21(27(35)22(29(36)37)14-33(25)20-8-9-20)11-23(30)26(28)32-13-19-3-2-10-31(24(19)15-32)12-17-4-6-18(16-34)7-5-17/h4-7,11,14,19-20,24,34H,2-3,8-10,12-13,15-16H2,1H3,(H,36,37)/t19-,24+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 521.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 137352892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).