6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide

C31H33BrN2O5 — CID 172784343

About 6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide

6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide (PubChem CID 172784343) has the molecular formula C31H33BrN2O5 and a molecular weight of 593.52 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide.

Molecular Properties

• Compound Name: 6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide
• PubChem CID: 172784343
• Molecular Formula: C31H33BrN2O5
• Molecular Weight: 593.52 g/mol
• Exact Mass: 592.16
• IUPAC Name: 6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide
• SMILES: Br.COc1ccc2cc(C(C)C3c4cc(OC)c(OC)cc4CCN3Cc3ccc([N+](=O)[O-])cc3)ccc2c1
• InChI: InChI=1S/C31H32N2O5.BrH/c1-20(22-7-8-24-16-27(36-2)12-9-23(24)15-22)31-28-18-30(38-4)29(37-3)17-25(28)13-14-32(31)19-21-5-10-26(11-6-21)33(34)35;/h5-12,15-18,20,31H,13-14,19H2,1-4H3;1H
• InChIKey: ORJAIJNCJWSCBT-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 74.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide?

The IUPAC name of 6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide (CID 172784343) is 6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide.

What is the SMILES notation for 6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide?

The canonical SMILES for 6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide is Br.COc1ccc2cc(C(C)C3c4cc(OC)c(OC)cc4CCN3Cc3ccc([N+](=O)[O-])cc3)ccc2c1.

What is the InChIKey of 6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide?

The InChIKey is ORJAIJNCJWSCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5.BrH/c1-20(22-7-8-24-16-27(36-2)12-9-23(24)15-22)31-28-18-30(38-4)29(37-3)17-25(28)13-14-32(31)19-21-5-10-26(11-6-21)33(34)35;/h5-12,15-18,20,31H,13-14,19H2,1-4H3;1H.

What are the key properties of 6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide?

6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide has a molecular weight of 593.52 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-1-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrobromide is sourced from PubChem (CID 172784343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).