2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one

C19H18N4O5 — CID 42885343

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 42885343) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 42885343
• Molecular Formula: C19H18N4O5
• Molecular Weight: 382.38 g/mol
• Exact Mass: 382.13
• IUPAC Name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1cc2c(cc1OC)CN(c1nc3ccccn3c(=O)c1[N+](=O)[O-])CC2
• InChI: InChI=1S/C19H18N4O5/c1-27-14-9-12-6-8-21(11-13(12)10-15(14)28-2)18-17(23(25)26)19(24)22-7-4-3-5-16(22)20-18/h3-5,7,9-10H,6,8,11H2,1-2H3
• InChIKey: AJIIKZBSICTDPB-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.38
LogP ≤ 5	2.18
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 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 42885343) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one is COc1cc2c(cc1OC)CN(c1nc3ccccn3c(=O)c1[N+](=O)[O-])CC2.

What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one?

The InChIKey is AJIIKZBSICTDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-27-14-9-12-6-8-21(11-13(12)10-15(14)28-2)18-17(23(25)26)19(24)22-7-4-3-5-16(22)20-18/h3-5,7,9-10H,6,8,11H2,1-2H3.

What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one?

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 382.38 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42885343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).