methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C30H35F3N4O4 — CID 75061419

About methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 75061419) has the molecular formula C30H35F3N4O4 and a molecular weight of 572.63 g/mol. Its IUPAC name is methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• PubChem CID: 75061419
• Molecular Formula: C30H35F3N4O4
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.26
• IUPAC Name: methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)C2CC(NCCN3CCOCC3)CC(c3ccc(OC(F)(F)F)cc3)N12
• InChI: InChI=1S/C30H35F3N4O4/c1-39-29(38)27-18-23-22-4-2-3-5-24(22)35-28(23)26-17-20(34-10-11-36-12-14-40-15-13-36)16-25(37(26)27)19-6-8-21(9-7-19)41-30(31,32)33/h2-9,20,25-27,34-35H,10-18H2,1H3
• InChIKey: JSTADOVIGYEXDA-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 79.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The IUPAC name of methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 75061419) is methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

What is the SMILES notation for methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The canonical SMILES for methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C2CC(NCCN3CCOCC3)CC(c3ccc(OC(F)(F)F)cc3)N12.

What is the InChIKey of methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The InChIKey is JSTADOVIGYEXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O4/c1-39-29(38)27-18-23-22-4-2-3-5-24(22)35-28(23)26-17-20(34-10-11-36-12-14-40-15-13-36)16-25(37(26)27)19-6-8-21(9-7-19)41-30(31,32)33/h2-9,20,25-27,34-35H,10-18H2,1H3.

What are the key properties of methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 572.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-morpholin-4-ylethylamino)-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 75061419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).