1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H29NO4 — CID 10550013

About 1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 10550013) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 10550013
• Molecular Formula: C26H29NO4
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.21
• IUPAC Name: 1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: COc1cccc2c(-c3ccc4c(c3O)[C@@H](C)N(C(C)=O)[C@H](C)C4)c(C)cc(OC)c12
• InChI: InChI=1S/C26H29NO4/c1-14-12-22(31-6)25-19(8-7-9-21(25)30-5)23(14)20-11-10-18-13-15(2)27(17(4)28)16(3)24(18)26(20)29/h7-12,15-16,29H,13H2,1-6H3/t15-,16-/m1/s1
• InChIKey: UZUMFHYHEXNNOD-HZPDHXFCSA-N
• XLogP: 5.39
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 10550013) is 1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cccc2c(-c3ccc4c(c3O)[C@@H](C)N(C(C)=O)[C@H](C)C4)c(C)cc(OC)c12.

What is the InChIKey of 1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is UZUMFHYHEXNNOD-HZPDHXFCSA-N. The full InChI is InChI=1S/C26H29NO4/c1-14-12-22(31-6)25-19(8-7-9-21(25)30-5)23(14)20-11-10-18-13-15(2)27(17(4)28)16(3)24(18)26(20)29/h7-12,15-16,29H,13H2,1-6H3/t15-,16-/m1/s1.

What are the key properties of 1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 419.52 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3R)-7-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-8-hydroxy-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 10550013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).