7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide

C30H35FN6O3 — CID 171341582

About 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide (PubChem CID 171341582) has the molecular formula C30H35FN6O3 and a molecular weight of 546.65 g/mol. Its IUPAC name is 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
• PubChem CID: 171341582
• Molecular Formula: C30H35FN6O3
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.28
• IUPAC Name: 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide
• SMILES: COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)N/N=C/c3ccc(N(C)C)cc3)cn(C3CC3)c12
• InChI: InChI=1S/C30H35FN6O3/c1-35(2)20-8-6-18(7-9-20)14-33-34-30(39)23-16-37(21-10-11-21)26-22(28(23)38)13-24(31)27(29(26)40-3)36-15-19-5-4-12-32-25(19)17-36/h6-9,13-14,16,19,21,25,32H,4-5,10-12,15,17H2,1-3H3,(H,34,39)/b33-14+
• InChIKey: GRINOZHTXDZMGY-ZHSUKTGHSA-N
• XLogP: 3.50
• TPSA: 91.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide?

The IUPAC name of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide (CID 171341582) is 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide is COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)N/N=C/c3ccc(N(C)C)cc3)cn(C3CC3)c12.

What is the InChIKey of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide?

The InChIKey is GRINOZHTXDZMGY-ZHSUKTGHSA-N. The full InChI is InChI=1S/C30H35FN6O3/c1-35(2)20-8-6-18(7-9-20)14-33-34-30(39)23-16-37(21-10-11-21)26-22(28(23)38)13-24(31)27(29(26)40-3)36-15-19-5-4-12-32-25(19)17-36/h6-9,13-14,16,19,21,25,32H,4-5,10-12,15,17H2,1-3H3,(H,34,39)/b33-14+.

What are the key properties of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide?

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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)-1-cyclopropyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 171341582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).