[3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate

C28H29NO6 — CID 92773364

About [3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate

[3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate (PubChem CID 92773364) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is [3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate.

Molecular Properties

• Compound Name: [3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate
• PubChem CID: 92773364
• Molecular Formula: C28H29NO6
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.20
• IUPAC Name: [3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate
• SMILES: COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(OC(C)=O)c2C)cc1
• InChI: InChI=1S/C28H29NO6/c1-17-22(7-6-8-24(17)35-18(2)30)28(31)29-14-13-20-15-25(33-4)26(34-5)16-23(20)27(29)19-9-11-21(32-3)12-10-19/h6-12,15-16,27H,13-14H2,1-5H3/t27-/m1/s1
• InChIKey: VCVDHIIVTDWIIR-HHHXNRCGSA-N
• XLogP: 4.73
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate?

The IUPAC name of [3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate (CID 92773364) is [3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate.

What is the SMILES notation for [3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate?

The canonical SMILES for [3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate is COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(OC(C)=O)c2C)cc1.

What is the InChIKey of [3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate?

The InChIKey is VCVDHIIVTDWIIR-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29NO6/c1-17-22(7-6-8-24(17)35-18(2)30)28(31)29-14-13-20-15-25(33-4)26(34-5)16-23(20)27(29)19-9-11-21(32-3)12-10-19/h6-12,15-16,27H,13-14H2,1-5H3/t27-/m1/s1.

What are the key properties of [3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate?

[3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate has a molecular weight of 475.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methylphenyl] acetate is sourced from PubChem (CID 92773364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).