4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide

C32H37N5O2 — CID 22225186

About 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide (PubChem CID 22225186) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide.

Molecular Properties

• Compound Name: 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide
• PubChem CID: 22225186
• Molecular Formula: C32H37N5O2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.29
• IUPAC Name: 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide
• SMILES: CCCCCCCCNC(=O)c1ccc(-n2c(=O)ccc3c(C)nc(N4CCc5ccccc5C4)nc32)cc1
• InChI: InChI=1S/C32H37N5O2/c1-3-4-5-6-7-10-20-33-31(39)25-13-15-27(16-14-25)37-29(38)18-17-28-23(2)34-32(35-30(28)37)36-21-19-24-11-8-9-12-26(24)22-36/h8-9,11-18H,3-7,10,19-22H2,1-2H3,(H,33,39)
• InChIKey: JWMLUWNDSDGUAC-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide?

The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide (CID 22225186) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide.

What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide?

The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide is CCCCCCCCNC(=O)c1ccc(-n2c(=O)ccc3c(C)nc(N4CCc5ccccc5C4)nc32)cc1.

What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide?

The InChIKey is JWMLUWNDSDGUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c1-3-4-5-6-7-10-20-33-31(39)25-13-15-27(16-14-25)37-29(38)18-17-28-23(2)34-32(35-30(28)37)36-21-19-24-11-8-9-12-26(24)22-36/h8-9,11-18H,3-7,10,19-22H2,1-2H3,(H,33,39).

What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide?

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide has a molecular weight of 523.68 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-octylbenzamide is sourced from PubChem (CID 22225186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).