(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H21N3O5 — CID 55399583

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55399583) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 55399583
• Molecular Formula: C25H21N3O5
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.15
• IUPAC Name: (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: Cc1cccn2c(=O)cc(COC(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)nc12
• InChI: InChI=1S/C25H21N3O5/c1-16-6-4-10-27-22(29)13-19(26-23(16)27)15-33-25(31)20-12-17-7-2-3-8-18(17)14-28(20)24(30)21-9-5-11-32-21/h2-11,13,20H,12,14-15H2,1H3
• InChIKey: AXUWPCQGLTVRIZ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55399583) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is Cc1cccn2c(=O)cc(COC(=O)C3Cc4ccccc4CN3C(=O)c3ccco3)nc12.

What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is AXUWPCQGLTVRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-16-6-4-10-27-22(29)13-19(26-23(16)27)15-33-25(31)20-12-17-7-2-3-8-18(17)14-28(20)24(30)21-9-5-11-32-21/h2-11,13,20H,12,14-15H2,1H3.

What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55399583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).