1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C32H41NO4 — CID 41048863

About 1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 41048863) has the molecular formula C32H41NO4 and a molecular weight of 503.68 g/mol. Its IUPAC name is 1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: 1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 41048863
• Molecular Formula: C32H41NO4
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.30
• IUPAC Name: 1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2
• InChI: InChI=1S/C32H41NO4/c1-20(2)24-5-7-26(8-6-24)37-19-28-27-15-30(36-4)29(35-3)14-25(27)9-10-33(28)31(34)32-16-21-11-22(17-32)13-23(12-21)18-32/h5-8,14-15,20-23,28H,9-13,16-19H2,1-4H3/t21?,22?,23?,28-,32?/m1/s1
• InChIKey: HOQBRONJPJWXCB-JQYJWHCESA-N
• XLogP: 6.55
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of 1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 41048863) is 1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for 1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for 1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc2c(cc1OC)[C@@H](COc1ccc(C(C)C)cc1)N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2.

What is the InChIKey of 1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is HOQBRONJPJWXCB-JQYJWHCESA-N. The full InChI is InChI=1S/C32H41NO4/c1-20(2)24-5-7-26(8-6-24)37-19-28-27-15-30(36-4)29(35-3)14-25(27)9-10-33(28)31(34)32-16-21-11-22(17-32)13-23(12-21)18-32/h5-8,14-15,20-23,28H,9-13,16-19H2,1-4H3/t21?,22?,23?,28-,32?/m1/s1.

What are the key properties of 1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 503.68 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl-[(1S)-6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 41048863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).