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

C28H30N2O6 — CID 4624777

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

[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone (PubChem CID 4624777) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is [6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone
• PubChem CID: 4624777
• Molecular Formula: C28H30N2O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.21
• IUPAC Name: [6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone
• SMILES: COc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2
• InChI: InChI=1S/C28H30N2O6/c1-18(2)19-8-10-23(11-9-19)36-17-25-24-16-27(35-4)26(34-3)15-20(24)12-13-29(25)28(31)21-6-5-7-22(14-21)30(32)33/h5-11,14-16,18,25H,12-13,17H2,1-4H3
• InChIKey: KYRWDKDGRXUHQQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 91.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.55
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 [6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone?

The IUPAC name of [6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone (CID 4624777) is [6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone.

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

The canonical SMILES for [6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone is COc1cc2c(cc1OC)C(COc1ccc(C(C)C)cc1)N(C(=O)c1cccc([N+](=O)[O-])c1)CC2.

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

The InChIKey is KYRWDKDGRXUHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-18(2)19-8-10-23(11-9-19)36-17-25-24-16-27(35-4)26(34-3)15-20(24)12-13-29(25)28(31)21-6-5-7-22(14-21)30(32)33/h5-11,14-16,18,25H,12-13,17H2,1-4H3.

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

[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone has a molecular weight of 490.56 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 4624777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).