(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one

C21H22N2O6 — CID 19974435

About (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one

(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one (PubChem CID 19974435) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
• PubChem CID: 19974435
• Molecular Formula: C21H22N2O6
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.15
• IUPAC Name: (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one
• SMILES: COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc([N+](=O)[O-])c(OC)c1)CC2
• InChI: InChI=1S/C21H22N2O6/c1-27-18-10-14(4-6-17(18)23(25)26)5-7-21(24)22-9-8-15-11-19(28-2)20(29-3)12-16(15)13-22/h4-7,10-12H,8-9,13H2,1-3H3/b7-5+
• InChIKey: JRDCGESNTUBLHY-FNORWQNLSA-N
• XLogP: 3.22
• TPSA: 91.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one (CID 19974435) is (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one is COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc([N+](=O)[O-])c(OC)c1)CC2.

What is the InChIKey of (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one?

The InChIKey is JRDCGESNTUBLHY-FNORWQNLSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-18-10-14(4-6-17(18)23(25)26)5-7-21(24)22-9-8-15-11-19(28-2)20(29-3)12-16(15)13-22/h4-7,10-12H,8-9,13H2,1-3H3/b7-5+.

What are the key properties of (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one?

(E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one has a molecular weight of 398.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxy-4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19974435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).