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

C22H28N4O3 — CID 136869431

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

2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136869431) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136869431
• Molecular Formula: C22H28N4O3
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.22
• IUPAC Name: 2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1ccccc1CC(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(C)CC3)C1
• InChI: InChI=1S/C22H28N4O3/c1-25-11-9-18-17(14-25)22(28)24-21(23-18)16-7-5-10-26(13-16)20(27)12-15-6-3-4-8-19(15)29-2/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H,23,24,28)/t16-/m0/s1
• InChIKey: JKPUAAAUSHZSLB-INIZCTEOSA-N
• XLogP: 1.72
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136869431) is 2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccccc1CC(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(C)CC3)C1.

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

The InChIKey is JKPUAAAUSHZSLB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25-11-9-18-17(14-25)22(28)24-21(23-18)16-7-5-10-26(13-16)20(27)12-15-6-3-4-8-19(15)29-2/h3-4,6,8,16H,5,7,9-14H2,1-2H3,(H,23,24,28)/t16-/m0/s1.

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

2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 396.49 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]-6-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136869431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).