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

C22H25FKN3O4 — CID 71464889

About 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

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 (PubChem CID 71464889) has the molecular formula C22H25FKN3O4 and a molecular weight of 453.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 71464889
• Molecular Formula: C22H25FKN3O4
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.15
• IUPAC Name: 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
• SMILES: COc1c(N2C[C@@H]3CCCN(C)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12.[K+]
• InChI: InChI=1S/C22H26FN3O4.K/c1-24-7-3-4-12-9-25(11-17(12)24)19-16(23)8-14-18(21(19)30-2)26(13-5-6-13)10-15(20(14)27)22(28)29;/h8,10,12-13,17H,3-7,9,11H2,1-2H3,(H,28,29);/q;+1/p-1/t12-,17+;/m0./s1
• InChIKey: FRMIENAIYJZHHK-LWHGMNCYSA-M
• XLogP: -1.62
• TPSA: 77.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is FRMIENAIYJZHHK-LWHGMNCYSA-M. The full InChI is InChI=1S/C22H26FN3O4.K/c1-24-7-3-4-12-9-25(11-17(12)24)19-16(23)8-14-18(21(19)30-2)26(13-5-6-13)10-15(20(14)27)22(28)29;/h8,10,12-13,17H,3-7,9,11H2,1-2H3,(H,28,29);/q;+1/p-1/t12-,17+;/m0./s1.

What are the key properties of 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?

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 has a molecular weight of 453.56 g/mol, XLogP of -1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 71464889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).