2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H28N4O4S — CID 136763194

About 2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136763194) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136763194
• Molecular Formula: C22H28N4O4S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.18
• IUPAC Name: 2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1cccc(CC(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(S(C)(=O)=O)CC3)c1
• InChI: InChI=1S/C22H28N4O4S/c1-15-6-5-7-16(12-15)13-20(27)26-10-4-3-8-19(26)21-23-18-9-11-25(31(2,29)30)14-17(18)22(28)24-21/h5-7,12,19H,3-4,8-11,13-14H2,1-2H3,(H,23,24,28)/t19-/m1/s1
• InChIKey: YEFMOOZFPLOSOQ-LJQANCHMSA-N
• XLogP: 1.69
• TPSA: 103.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136763194) is 2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cccc(CC(=O)N2CCCC[C@@H]2c2nc3c(c(=O)[nH]2)CN(S(C)(=O)=O)CC3)c1.

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

The InChIKey is YEFMOOZFPLOSOQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-15-6-5-7-16(12-15)13-20(27)26-10-4-3-8-19(26)21-23-18-9-11-25(31(2,29)30)14-17(18)22(28)24-21/h5-7,12,19H,3-4,8-11,13-14H2,1-2H3,(H,23,24,28)/t19-/m1/s1.

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

2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[2-(3-methylphenyl)acetyl]piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136763194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).