6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C31H33ClN2O5 — CID 53391098

About 6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 53391098) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is 6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

• Compound Name: 6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
• PubChem CID: 53391098
• Molecular Formula: C31H33ClN2O5
• Molecular Weight: 549.07 g/mol
• Exact Mass: 548.21
• IUPAC Name: 6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
• SMILES: COc1cc2c(cc1OC)C(Cc1cccc3ccccc13)N(CCCOc1ccc([N+](=O)[O-])cc1)CC2.Cl
• InChI: InChI=1S/C31H32N2O5.ClH/c1-36-30-20-24-15-17-32(16-6-18-38-26-13-11-25(12-14-26)33(34)35)29(28(24)21-31(30)37-2)19-23-9-5-8-22-7-3-4-10-27(22)23;/h3-5,7-14,20-21,29H,6,15-19H2,1-2H3;1H
• InChIKey: VIQPTJFWNWWXKP-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 74.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.07
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?

The IUPAC name of 6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 53391098) is 6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

What is the SMILES notation for 6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?

The canonical SMILES for 6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is COc1cc2c(cc1OC)C(Cc1cccc3ccccc13)N(CCCOc1ccc([N+](=O)[O-])cc1)CC2.Cl.

What is the InChIKey of 6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?

The InChIKey is VIQPTJFWNWWXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5.ClH/c1-36-30-20-24-15-17-32(16-6-18-38-26-13-11-25(12-14-26)33(34)35)29(28(24)21-31(30)37-2)19-23-9-5-8-22-7-3-4-10-27(22)23;/h3-5,7-14,20-21,29H,6,15-19H2,1-2H3;1H.

What are the key properties of 6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?

6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 549.07 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-1-(naphthalen-1-ylmethyl)-2-[3-(4-nitrophenoxy)propyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 53391098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).