(1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol

C26H27Cl2NO5 — CID 102064325

About (1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol

(1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol (PubChem CID 102064325) has the molecular formula C26H27Cl2NO5 and a molecular weight of 504.41 g/mol. Its IUPAC name is (1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol.

Molecular Properties

• Compound Name: (1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
• PubChem CID: 102064325
• Molecular Formula: C26H27Cl2NO5
• Molecular Weight: 504.41 g/mol
• Exact Mass: 503.13
• IUPAC Name: (1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
• SMILES: COc1cc(C[C@H]2c3cc(O)c(O)cc3CCN2Cc2ccc(Cl)c(Cl)c2)cc(OC)c1OC
• InChI: InChI=1S/C26H27Cl2NO5/c1-32-24-10-16(11-25(33-2)26(24)34-3)9-21-18-13-23(31)22(30)12-17(18)6-7-29(21)14-15-4-5-19(27)20(28)8-15/h4-5,8,10-13,21,30-31H,6-7,9,14H2,1-3H3/t21-/m0/s1
• InChIKey: NNDDTWYUXODCOR-NRFANRHFSA-N
• XLogP: 5.77
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?

The IUPAC name of (1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol (CID 102064325) is (1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol.

What is the SMILES notation for (1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?

The canonical SMILES for (1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol is COc1cc(C[C@H]2c3cc(O)c(O)cc3CCN2Cc2ccc(Cl)c(Cl)c2)cc(OC)c1OC.

What is the InChIKey of (1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?

The InChIKey is NNDDTWYUXODCOR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27Cl2NO5/c1-32-24-10-16(11-25(33-2)26(24)34-3)9-21-18-13-23(31)22(30)12-17(18)6-7-29(21)14-15-4-5-19(27)20(28)8-15/h4-5,8,10-13,21,30-31H,6-7,9,14H2,1-3H3/t21-/m0/s1.

What are the key properties of (1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol?

(1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol has a molecular weight of 504.41 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol is sourced from PubChem (CID 102064325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).