1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone

C23H28N4O2 — CID 92557746

About 1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone

1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 92557746) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
• PubChem CID: 92557746
• Molecular Formula: C23H28N4O2
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.22
• IUPAC Name: 1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
• SMILES: CC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)Cc3ccc(C)cc3)ncc2C1
• InChI: InChI=1S/C23H28N4O2/c1-16-6-8-18(9-7-16)13-22(29)27-11-4-3-5-21(27)23-24-14-19-15-26(17(2)28)12-10-20(19)25-23/h6-9,14,21H,3-5,10-13,15H2,1-2H3/t21-/m0/s1
• InChIKey: HDGDITLGHBIBRW-NRFANRHFSA-N
• XLogP: 2.99
• TPSA: 66.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.50
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?

The IUPAC name of 1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone (CID 92557746) is 1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone.

What is the SMILES notation for 1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?

The canonical SMILES for 1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone is CC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)Cc3ccc(C)cc3)ncc2C1.

What is the InChIKey of 1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?

The InChIKey is HDGDITLGHBIBRW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16-6-8-18(9-7-16)13-22(29)27-11-4-3-5-21(27)23-24-14-19-15-26(17(2)28)12-10-20(19)25-23/h6-9,14,21H,3-5,10-13,15H2,1-2H3/t21-/m0/s1.

What are the key properties of 1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?

1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 392.50 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(6-acetyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 92557746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).