N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide

C30H32N6O4 — CID 73056311

About N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide (PubChem CID 73056311) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide
• PubChem CID: 73056311
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)Cc1cc2ncccn2n1)c1ncc(-c2cc3ccccc3nc2OC)o1
• InChI: InChI=1S/C30H32N6O4/c1-3-22(37)11-5-4-6-13-25(33-28(38)18-21-17-27-31-14-9-15-36(27)35-21)30-32-19-26(40-30)23-16-20-10-7-8-12-24(20)34-29(23)39-2/h7-10,12,14-17,19,25H,3-6,11,13,18H2,1-2H3,(H,33,38)/t25-/m0/s1
• InChIKey: PTNQWRVRYNEJEV-VWLOTQADSA-N
• XLogP: 5.27
• TPSA: 124.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide?

The IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide (CID 73056311) is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide.

What is the SMILES notation for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide?

The canonical SMILES for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide is CCC(=O)CCCCC[C@H](NC(=O)Cc1cc2ncccn2n1)c1ncc(-c2cc3ccccc3nc2OC)o1.

What is the InChIKey of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide?

The InChIKey is PTNQWRVRYNEJEV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-3-22(37)11-5-4-6-13-25(33-28(38)18-21-17-27-31-14-9-15-36(27)35-21)30-32-19-26(40-30)23-16-20-10-7-8-12-24(20)34-29(23)39-2/h7-10,12,14-17,19,25H,3-6,11,13,18H2,1-2H3,(H,33,38)/t25-/m0/s1.

What are the key properties of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide?

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide has a molecular weight of 540.62 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3-oxazol-2-yl]-7-oxononyl]-2-pyrazolo[1,5-a]pyrimidin-2-ylacetamide is sourced from PubChem (CID 73056311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).