7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H28N6O3 — CID 136763403

About 7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136763403) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136763403
• Molecular Formula: C21H28N6O3
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.22
• IUPAC Name: 7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: CC(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)CCn3nccc3C)[nH]c2=O)C1
• InChI: InChI=1S/C21H28N6O3/c1-14-6-9-22-27(14)12-8-19(29)26-10-4-3-5-18(26)20-23-17-13-25(15(2)28)11-7-16(17)21(30)24-20/h6,9,18H,3-5,7-8,10-13H2,1-2H3,(H,23,24,30)/t18-/m0/s1
• InChIKey: AZOPQNUONQWOIM-SFHVURJKSA-N
• XLogP: 1.32
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136763403) is 7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC(=O)N1CCc2c(nc([C@@H]3CCCCN3C(=O)CCn3nccc3C)[nH]c2=O)C1.

What is the InChIKey of 7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is AZOPQNUONQWOIM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-14-6-9-22-27(14)12-8-19(29)26-10-4-3-5-18(26)20-23-17-13-25(15(2)28)11-7-16(17)21(30)24-20/h6,9,18H,3-5,7-8,10-13H2,1-2H3,(H,23,24,30)/t18-/m0/s1.

What are the key properties of 7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 412.49 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-2-[(2S)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136763403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).