2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H32N2O6 — CID 27440896

About 2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 27440896) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 27440896
• Molecular Formula: C26H32N2O6
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.23
• IUPAC Name: 2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)CC1CCCCC1)CC2
• InChI: InChI=1S/C26H32N2O6/c1-32-24-15-19-12-13-27(26(29)14-18-6-4-3-5-7-18)23(22(19)16-25(24)33-2)17-34-21-10-8-20(9-11-21)28(30)31/h8-11,15-16,18,23H,3-7,12-14,17H2,1-2H3/t23-/m0/s1
• InChIKey: OEWLETFHPZWJQP-QHCPKHFHSA-N
• XLogP: 5.09
• TPSA: 91.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 27440896) is 2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

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

The canonical SMILES for 2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)CC1CCCCC1)CC2.

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

The InChIKey is OEWLETFHPZWJQP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-32-24-15-19-12-13-27(26(29)14-18-6-4-3-5-7-18)23(22(19)16-25(24)33-2)17-34-21-10-8-20(9-11-21)28(30)31/h8-11,15-16,18,23H,3-7,12-14,17H2,1-2H3/t23-/m0/s1.

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

2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 468.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-1-[(1R)-6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 27440896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).