7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane

C25H34F2N4O3 — CID 143850025

About 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane (PubChem CID 143850025) has the molecular formula C25H34F2N4O3 and a molecular weight of 476.57 g/mol. Its IUPAC name is 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane.

Molecular Properties

• Compound Name: 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane
• PubChem CID: 143850025
• Molecular Formula: C25H34F2N4O3
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.26
• IUPAC Name: 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane
• SMILES: CCCCC.Nc1c(F)c(N2CC3CCCNC3C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1
• InChI: InChI=1S/C20H22F2N4O3.C5H12/c21-14-16(23)13-17(26(10-3-4-10)7-11(19(13)27)20(28)29)15(22)18(14)25-6-9-2-1-5-24-12(9)8-25;1-3-5-4-2/h7,9-10,12,24H,1-6,8,23H2,(H,28,29);3-5H2,1-2H3
• InChIKey: CLLCLPHPGJRANP-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 100.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane?

The IUPAC name of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane (CID 143850025) is 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane.

What is the SMILES notation for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane?

The canonical SMILES for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane is CCCCC.Nc1c(F)c(N2CC3CCCNC3C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1.

What is the InChIKey of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane?

The InChIKey is CLLCLPHPGJRANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3.C5H12/c21-14-16(23)13-17(26(10-3-4-10)7-11(19(13)27)20(28)29)15(22)18(14)25-6-9-2-1-5-24-12(9)8-25;1-3-5-4-2/h7,9-10,12,24H,1-6,8,23H2,(H,28,29);3-5H2,1-2H3.

What are the key properties of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane?

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane has a molecular weight of 476.57 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane is sourced from PubChem (CID 143850025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).