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

C27H31ClN2O6 — CID 53391190

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

6,7-dimethoxy-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 53391190) has the molecular formula C27H31ClN2O6 and a molecular weight of 515.01 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

• Compound Name: 6,7-dimethoxy-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
• PubChem CID: 53391190
• Molecular Formula: C27H31ClN2O6
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.19
• IUPAC Name: 6,7-dimethoxy-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
• SMILES: COc1cc2c(cc1OC)C(COc1ccccc1)N(CCCOc1ccccc1[N+](=O)[O-])CC2.Cl
• InChI: InChI=1S/C27H30N2O6.ClH/c1-32-26-17-20-13-15-28(14-8-16-34-25-12-7-6-11-23(25)29(30)31)24(22(20)18-27(26)33-2)19-35-21-9-4-3-5-10-21;/h3-7,9-12,17-18,24H,8,13-16,19H2,1-2H3;1H
• InChIKey: DOKZYXDJNCMJBQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 83.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride?

The IUPAC name of 6,7-dimethoxy-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 53391190) is 6,7-dimethoxy-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride.

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

The canonical SMILES for 6,7-dimethoxy-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride is COc1cc2c(cc1OC)C(COc1ccccc1)N(CCCOc1ccccc1[N+](=O)[O-])CC2.Cl.

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

The InChIKey is DOKZYXDJNCMJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6.ClH/c1-32-26-17-20-13-15-28(14-8-16-34-25-12-7-6-11-23(25)29(30)31)24(22(20)18-27(26)33-2)19-35-21-9-4-3-5-10-21;/h3-7,9-12,17-18,24H,8,13-16,19H2,1-2H3;1H.

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

6,7-dimethoxy-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 515.01 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-2-[3-(2-nitrophenoxy)propyl]-1-(phenoxymethyl)-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 53391190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).