methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C29H33ClN4O3 — CID 44716513

About methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 44716513) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• PubChem CID: 44716513
• Molecular Formula: C29H33ClN4O3
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.22
• IUPAC Name: methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-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](N3CC[C@H](NC(C)=O)C3)C[C@@H](c3cccc(Cl)c3)N12
• InChI: InChI=1S/C29H33ClN4O3/c1-17(35)31-20-10-11-33(16-20)21-13-25(18-6-5-7-19(30)12-18)34-26(14-21)28-23(15-27(34)29(36)37-2)22-8-3-4-9-24(22)32-28/h3-9,12,20-21,25-27,32H,10-11,13-16H2,1-2H3,(H,31,35)/t20-,21-,25-,26-,27-/m0/s1
• InChIKey: CEECOQODZLGYGS-UVSMYHIZSA-N
• XLogP: 4.38
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	4.38
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 (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The IUPAC name of methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 44716513) is methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

What is the SMILES notation for methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The canonical SMILES for methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-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](N3CC[C@H](NC(C)=O)C3)C[C@@H](c3cccc(Cl)c3)N12.

What is the InChIKey of methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The InChIKey is CEECOQODZLGYGS-UVSMYHIZSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-17(35)31-20-10-11-33(16-20)21-13-25(18-6-5-7-19(30)12-18)34-26(14-21)28-23(15-27(34)29(36)37-2)22-8-3-4-9-24(22)32-28/h3-9,12,20-21,25-27,32H,10-11,13-16H2,1-2H3,(H,31,35)/t20-,21-,25-,26-,27-/m0/s1.

What are the key properties of methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 521.06 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,6S,12bS)-2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(3-chlorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 44716513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).