N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride

C28H36ClN3O4 — CID 172842605

About N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride

N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride (PubChem CID 172842605) has the molecular formula C28H36ClN3O4 and a molecular weight of 514.07 g/mol. Its IUPAC name is N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride
• PubChem CID: 172842605
• Molecular Formula: C28H36ClN3O4
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride
• SMILES: CCC1(CNC(=O)c2cc(OC)c(OC)c(OC)c2)CCCN2CCc3c([nH]c4ccccc34)C21.Cl
• InChI: InChI=1S/C28H35N3O4.ClH/c1-5-28(17-29-27(32)18-15-22(33-2)25(35-4)23(16-18)34-3)12-8-13-31-14-11-20-19-9-6-7-10-21(19)30-24(20)26(28)31;/h6-7,9-10,15-16,26,30H,5,8,11-14,17H2,1-4H3,(H,29,32);1H
• InChIKey: WZNQLNOSNCIDDT-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 75.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	5.13
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 N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride?

The IUPAC name of N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride (CID 172842605) is N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride.

What is the SMILES notation for N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride?

The canonical SMILES for N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride is CCC1(CNC(=O)c2cc(OC)c(OC)c(OC)c2)CCCN2CCc3c([nH]c4ccccc34)C21.Cl.

What is the InChIKey of N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride?

The InChIKey is WZNQLNOSNCIDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4.ClH/c1-5-28(17-29-27(32)18-15-22(33-2)25(35-4)23(16-18)34-3)12-8-13-31-14-11-20-19-9-6-7-10-21(19)30-24(20)26(28)31;/h6-7,9-10,15-16,26,30H,5,8,11-14,17H2,1-4H3,(H,29,32);1H.

What are the key properties of N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride?

N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride has a molecular weight of 514.07 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)methyl]-3,4,5-trimethoxybenzamide;hydrochloride is sourced from PubChem (CID 172842605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).