2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide

C30H43N5O4 — CID 44601773

About 2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide

2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 44601773) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is 2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
• PubChem CID: 44601773
• Molecular Formula: C30H43N5O4
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.33
• IUPAC Name: 2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31C
• InChI: InChI=1S/C30H43N5O4/c1-30-24(29(38)34-14-6-5-7-15-34)17-20(18-26(36)31-12-8-13-33(2)3)28(37)35(30)16-11-22-23-19-21(39-4)9-10-25(23)32-27(22)30/h9-10,19-20,24,32H,5-8,11-18H2,1-4H3,(H,31,36)/t20?,24-,30+/m1/s1
• InChIKey: LOCPFVBARJWGNB-MEJHGYOFSA-N
• XLogP: 2.88
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide?

The IUPAC name of 2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide (CID 44601773) is 2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide.

What is the SMILES notation for 2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide?

The canonical SMILES for 2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NCCCN(C)C)C[C@H](C(=O)N2CCCCC2)[C@@]31C.

What is the InChIKey of 2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide?

The InChIKey is LOCPFVBARJWGNB-MEJHGYOFSA-N. The full InChI is InChI=1S/C30H43N5O4/c1-30-24(29(38)34-14-6-5-7-15-34)17-20(18-26(36)31-12-8-13-33(2)3)28(37)35(30)16-11-22-23-19-21(39-4)9-10-25(23)32-27(22)30/h9-10,19-20,24,32H,5-8,11-18H2,1-4H3,(H,31,36)/t20?,24-,30+/m1/s1.

What are the key properties of 2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide?

2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 537.71 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,12bS)-9-methoxy-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 44601773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).