4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide

C31H31N5O2 — CID 22225428

About 4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide

4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide (PubChem CID 22225428) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide.

Molecular Properties

• Compound Name: 4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
• PubChem CID: 22225428
• Molecular Formula: C31H31N5O2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.25
• IUPAC Name: 4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
• SMILES: Cc1nc(N2CCC3CCCC=C3C2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C31H31N5O2/c1-21-27-15-16-28(37)36(26-13-11-24(12-14-26)30(38)32-19-22-7-3-2-4-8-22)29(27)34-31(33-21)35-18-17-23-9-5-6-10-25(23)20-35/h2-4,7-8,10-16,23H,5-6,9,17-20H2,1H3,(H,32,38)
• InChIKey: KLJSRCUGTZKMFV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide?

The IUPAC name of 4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide (CID 22225428) is 4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide.

What is the SMILES notation for 4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide?

The canonical SMILES for 4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide is Cc1nc(N2CCC3CCCC=C3C2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccccc2)cc1.

What is the InChIKey of 4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide?

The InChIKey is KLJSRCUGTZKMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-21-27-15-16-28(37)36(26-13-11-24(12-14-26)30(38)32-19-22-7-3-2-4-8-22)29(27)34-31(33-21)35-18-17-23-9-5-6-10-25(23)20-35/h2-4,7-8,10-16,23H,5-6,9,17-20H2,1H3,(H,32,38).

What are the key properties of 4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide?

4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide has a molecular weight of 505.62 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide is sourced from PubChem (CID 22225428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).