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

C22H28N4O4S — CID 136891653

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

7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136891653) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136891653
• Molecular Formula: C22H28N4O4S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.18
• IUPAC Name: 7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: C[C@@H](C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(S(C)(=O)=O)C2)c1ccccc1
• InChI: InChI=1S/C22H28N4O4S/c1-15(16-8-4-3-5-9-16)22(28)26-12-7-6-10-19(26)20-23-18-14-25(31(2,29)30)13-11-17(18)21(27)24-20/h3-5,8-9,15,19H,6-7,10-14H2,1-2H3,(H,23,24,27)/t15-,19-/m1/s1
• InChIKey: AAWWDNALQVBQMA-DNVCBOLYSA-N
• XLogP: 1.94
• 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	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136891653) is 7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is C[C@@H](C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)CCN(S(C)(=O)=O)C2)c1ccccc1.

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

The InChIKey is AAWWDNALQVBQMA-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-15(16-8-4-3-5-9-16)22(28)26-12-7-6-10-19(26)20-23-18-14-25(31(2,29)30)13-11-17(18)21(27)24-20/h3-5,8-9,15,19H,6-7,10-14H2,1-2H3,(H,23,24,27)/t15-,19-/m1/s1.

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

7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methylsulfonyl-2-[(2R)-1-[(2R)-2-phenylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136891653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).