3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol

C23H31NO5 — CID 126591841

About 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol

3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol (PubChem CID 126591841) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
• PubChem CID: 126591841
• Molecular Formula: C23H31NO5
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.22
• IUPAC Name: 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
• SMILES: COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CCCO)cc1OC
• InChI: InChI=1S/C23H31NO5/c1-26-20-7-6-16(13-21(20)27-2)12-19-18-15-23(29-4)22(28-3)14-17(18)8-10-24(19)9-5-11-25/h6-7,13-15,19,25H,5,8-12H2,1-4H3/t19-/m1/s1
• InChIKey: MFTVTXMMHKHUNS-LJQANCHMSA-N
• XLogP: 3.25
• TPSA: 60.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.50
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol?

The IUPAC name of 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol (CID 126591841) is 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol.

What is the SMILES notation for 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol?

The canonical SMILES for 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol is COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2CCCO)cc1OC.

What is the InChIKey of 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol?

The InChIKey is MFTVTXMMHKHUNS-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31NO5/c1-26-20-7-6-16(13-21(20)27-2)12-19-18-15-23(29-4)22(28-3)14-17(18)8-10-24(19)9-5-11-25/h6-7,13-15,19,25H,5,8-12H2,1-4H3/t19-/m1/s1.

What are the key properties of 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol?

3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol has a molecular weight of 401.50 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol is sourced from PubChem (CID 126591841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).