methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C28H29N3O2S — CID 25389838

About methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 25389838) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• PubChem CID: 25389838
• Molecular Formula: C28H29N3O2S
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.20
• IUPAC Name: methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NCc3cccs3)C[C@@H](c3ccccc3)N21
• InChI: InChI=1S/C28H29N3O2S/c1-33-28(32)26-16-22-21-11-5-6-12-23(21)30-27(22)25-15-19(29-17-20-10-7-13-34-20)14-24(31(25)26)18-8-3-2-4-9-18/h2-13,19,24-26,29-30H,14-17H2,1H3/t19-,24+,25-,26+/m1/s1
• InChIKey: SRWNJDQBBOTCLI-IWRQBJDLSA-N
• XLogP: 5.36
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	5.36
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 (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The IUPAC name of methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 25389838) is methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

What is the SMILES notation for methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The canonical SMILES for methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NCc3cccs3)C[C@@H](c3ccccc3)N21.

What is the InChIKey of methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The InChIKey is SRWNJDQBBOTCLI-IWRQBJDLSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-33-28(32)26-16-22-21-11-5-6-12-23(21)30-27(22)25-15-19(29-17-20-10-7-13-34-20)14-24(31(25)26)18-8-3-2-4-9-18/h2-13,19,24-26,29-30H,14-17H2,1H3/t19-,24+,25-,26+/m1/s1.

What are the key properties of methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 471.63 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 25389838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).