methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H25NO6 — CID 7450865

About methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 7450865) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 7450865
• Molecular Formula: C21H25NO6
• Molecular Weight: 387.43 g/mol
• Exact Mass: 387.17
• IUPAC Name: methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C21H25NO6/c1-24-16-7-6-14(11-17(16)25-2)20-15-12-19(27-4)18(26-3)10-13(15)8-9-22(20)21(23)28-5/h6-7,10-12,20H,8-9H2,1-5H3/t20-/m0/s1
• InChIKey: XLQHQYGNOCQCFO-FQEVSTJZSA-N
• XLogP: 3.43
• TPSA: 66.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.43
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 7450865) is methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is XLQHQYGNOCQCFO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25NO6/c1-24-16-7-6-14(11-17(16)25-2)20-15-12-19(27-4)18(26-3)10-13(15)8-9-22(20)21(23)28-5/h6-7,10-12,20H,8-9H2,1-5H3/t20-/m0/s1.

What are the key properties of methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 7450865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).