(3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C29H32N2O8 — CID 3640760

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

(3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 3640760) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: (3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 3640760
• Molecular Formula: C29H32N2O8
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: (3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc([N+](=O)[O-])cc2)cc1OCC
• InChI: InChI=1S/C29H32N2O8/c1-5-37-25-12-7-20(16-28(25)38-6-2)29(32)30-14-13-19-15-26(35-3)27(36-4)17-23(19)24(30)18-39-22-10-8-21(9-11-22)31(33)34/h7-12,15-17,24H,5-6,13-14,18H2,1-4H3
• InChIKey: DUCIRFIRMUSLDR-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 109.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of (3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 3640760) is (3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

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

The canonical SMILES for (3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2COc2ccc([N+](=O)[O-])cc2)cc1OCC.

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

The InChIKey is DUCIRFIRMUSLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-5-37-25-12-7-20(16-28(25)38-6-2)29(32)30-14-13-19-15-26(35-3)27(36-4)17-23(19)24(30)18-39-22-10-8-21(9-11-22)31(33)34/h7-12,15-17,24H,5-6,13-14,18H2,1-4H3.

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

(3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 536.58 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 3640760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).