2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide

C22H22N6O3 — CID 73339977

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide (PubChem CID 73339977) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide
• PubChem CID: 73339977
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide
• SMILES: Cc1cc(NC(=O)C(=O)N2CCc3ccccc3C2)n(C2=NC(=O)C3CCCC3=N2)n1
• InChI: InChI=1S/C22H22N6O3/c1-13-11-18(28(26-13)22-23-17-8-4-7-16(17)19(29)25-22)24-20(30)21(31)27-10-9-14-5-2-3-6-15(14)12-27/h2-3,5-6,11,16H,4,7-10,12H2,1H3,(H,24,30)
• InChIKey: LMWUPLODOCWZQV-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 109.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide (CID 73339977) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2CCc3ccccc3C2)n(C2=NC(=O)C3CCCC3=N2)n1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide?

The InChIKey is LMWUPLODOCWZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13-11-18(28(26-13)22-23-17-8-4-7-16(17)19(29)25-22)24-20(30)21(31)27-10-9-14-5-2-3-6-15(14)12-27/h2-3,5-6,11,16H,4,7-10,12H2,1H3,(H,24,30).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide has a molecular weight of 418.46 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 73339977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).