2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride

C29H38ClN3O2 — CID 45481460

About 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride

2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride (PubChem CID 45481460) has the molecular formula C29H38ClN3O2 and a molecular weight of 496.10 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride.

Molecular Properties

• Compound Name: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride
• PubChem CID: 45481460
• Molecular Formula: C29H38ClN3O2
• Molecular Weight: 496.10 g/mol
• Exact Mass: 495.27
• IUPAC Name: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride
• SMILES: CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC1NCCc2cc(OC)c(OC)cc21.Cl
• InChI: InChI=1S/C29H37N3O2.ClH/c1-4-18-17-32-12-10-22-21-7-5-6-8-24(21)31-29(22)26(32)14-20(18)13-25-23-16-28(34-3)27(33-2)15-19(23)9-11-30-25;/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3;1H
• InChIKey: ZBKCCSAONGLYRA-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 49.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.10
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride?

The IUPAC name of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride (CID 45481460) is 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride.

What is the SMILES notation for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride?

The canonical SMILES for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride is CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC1NCCc2cc(OC)c(OC)cc21.Cl.

What is the InChIKey of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride?

The InChIKey is ZBKCCSAONGLYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2.ClH/c1-4-18-17-32-12-10-22-21-7-5-6-8-24(21)31-29(22)26(32)14-20(18)13-25-23-16-28(34-3)27(33-2)15-19(23)9-11-30-25;/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3;1H.

What are the key properties of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride?

2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride has a molecular weight of 496.10 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;hydrochloride is sourced from PubChem (CID 45481460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).