8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

C28H30FN3O3 — CID 10790741

About 8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 10790741) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
• PubChem CID: 10790741
• Molecular Formula: C28H30FN3O3
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.23
• IUPAC Name: 8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
• SMILES: Cc1c(N2C[C@H]3CCN(Cc4ccccc4)C[C@@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12
• InChI: InChI=1S/C28H30FN3O3/c1-17-25-22(19-7-8-19)11-23(28(34)35)27(33)32(25)16-24(29)26(17)31-14-20-9-10-30(13-21(20)15-31)12-18-5-3-2-4-6-18/h2-6,11,16,19-21H,7-10,12-15H2,1H3,(H,34,35)/t20-,21-/m1/s1
• InChIKey: YSCCBHHZKLEKIA-NHCUHLMSSA-N
• XLogP: 4.28
• TPSA: 65.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The IUPAC name of 8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 10790741) is 8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid.

What is the SMILES notation for 8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The canonical SMILES for 8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1c(N2C[C@H]3CCN(Cc4ccccc4)C[C@@H]3C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12.

What is the InChIKey of 8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

The InChIKey is YSCCBHHZKLEKIA-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-17-25-22(19-7-8-19)11-23(28(34)35)27(33)32(25)16-24(29)26(17)31-14-20-9-10-30(13-21(20)15-31)12-18-5-3-2-4-6-18/h2-6,11,16,19-21H,7-10,12-15H2,1H3,(H,34,35)/t20-,21-/m1/s1.

What are the key properties of 8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid?

8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 475.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3aR,7aS)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 10790741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).