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

C21H26N4O5S — CID 136850448

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

2-[(2S)-1-(2-methoxybenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136850448) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[(2S)-1-(2-methoxybenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-(2-methoxybenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136850448
• Molecular Formula: C21H26N4O5S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.16
• IUPAC Name: 2-[(2S)-1-(2-methoxybenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1ccccc1C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(S(C)(=O)=O)CC2
• InChI: InChI=1S/C21H26N4O5S/c1-30-18-9-4-3-7-14(18)21(27)25-11-6-5-8-17(25)19-22-16-10-12-24(31(2,28)29)13-15(16)20(26)23-19/h3-4,7,9,17H,5-6,8,10-13H2,1-2H3,(H,22,23,26)/t17-/m0/s1
• InChIKey: MNMBSQDKAHQFNT-KRWDZBQOSA-N
• XLogP: 1.46
• TPSA: 112.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-(2-methoxybenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136850448) is 2-[(2S)-1-(2-methoxybenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[(2S)-1-(2-methoxybenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccccc1C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CN(S(C)(=O)=O)CC2.

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

The InChIKey is MNMBSQDKAHQFNT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-30-18-9-4-3-7-14(18)21(27)25-11-6-5-8-17(25)19-22-16-10-12-24(31(2,28)29)13-15(16)20(26)23-19/h3-4,7,9,17H,5-6,8,10-13H2,1-2H3,(H,22,23,26)/t17-/m0/s1.

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

2-[(2S)-1-(2-methoxybenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 446.53 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(2-methoxybenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136850448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).