5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione

C20H23N3O5 — CID 38447022

About 5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione

5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 38447022) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 38447022
• Molecular Formula: C20H23N3O5
• Molecular Weight: 385.42 g/mol
• Exact Mass: 385.16
• IUPAC Name: 5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: COc1cc2c(cc1OC)CN(C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)CC2
• InChI: InChI=1S/C20H23N3O5/c1-21-11-14(19(25)22(2)20(21)26)5-6-18(24)23-8-7-13-9-16(27-3)17(28-4)10-15(13)12-23/h5-6,9-11H,7-8,12H2,1-4H3/b6-5+
• InChIKey: BQMWRMZQAMHOIV-AATRIKPKSA-N
• XLogP: 0.70
• TPSA: 82.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.42
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione (CID 38447022) is 5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione is COc1cc2c(cc1OC)CN(C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)CC2.

What is the InChIKey of 5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is BQMWRMZQAMHOIV-AATRIKPKSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-21-11-14(19(25)22(2)20(21)26)5-6-18(24)23-8-7-13-9-16(27-3)17(28-4)10-15(13)12-23/h5-6,9-11H,7-8,12H2,1-4H3/b6-5+.

What are the key properties of 5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione?

5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 385.42 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 38447022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).