methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C29H28F2N4O2 — CID 75061432

About methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 75061432) has the molecular formula C29H28F2N4O2 and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• PubChem CID: 75061432
• Molecular Formula: C29H28F2N4O2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)C2CC(NCc3cccnc3)CC(c3ccc(F)c(F)c3)N12
• InChI: InChI=1S/C29H28F2N4O2/c1-37-29(36)27-14-21-20-6-2-3-7-24(20)34-28(21)26-13-19(33-16-17-5-4-10-32-15-17)12-25(35(26)27)18-8-9-22(30)23(31)11-18/h2-11,15,19,25-27,33-34H,12-14,16H2,1H3
• InChIKey: CVVQOYADIXAJHG-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 70.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The IUPAC name of methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 75061432) is methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The canonical SMILES for methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C2CC(NCc3cccnc3)CC(c3ccc(F)c(F)c3)N12.

What is the InChIKey of methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The InChIKey is CVVQOYADIXAJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O2/c1-37-29(36)27-14-21-20-6-2-3-7-24(20)34-28(21)26-13-19(33-16-17-5-4-10-32-15-17)12-25(35(26)27)18-8-9-22(30)23(31)11-18/h2-11,15,19,25-27,33-34H,12-14,16H2,1H3.

What are the key properties of methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 75061432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).