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

C21H26N4O4S — CID 136861069

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

2-[(2S)-1-(3-methylbenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136861069) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[(2S)-1-(3-methylbenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-(3-methylbenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136861069
• Molecular Formula: C21H26N4O4S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.17
• IUPAC Name: 2-[(2S)-1-(3-methylbenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1cccc(C(=O)N2CCCC[C@H]2c2nc3c(c(=O)[nH]2)CN(S(C)(=O)=O)CC3)c1
• InChI: InChI=1S/C21H26N4O4S/c1-14-6-5-7-15(12-14)21(27)25-10-4-3-8-18(25)19-22-17-9-11-24(30(2,28)29)13-16(17)20(26)23-19/h5-7,12,18H,3-4,8-11,13H2,1-2H3,(H,22,23,26)/t18-/m0/s1
• InChIKey: ACBOMLXIFYPFGN-SFHVURJKSA-N
• XLogP: 1.76
• TPSA: 103.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-(3-methylbenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136861069) is 2-[(2S)-1-(3-methylbenzoyl)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-(3-methylbenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

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

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

The InChIKey is ACBOMLXIFYPFGN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-14-6-5-7-15(12-14)21(27)25-10-4-3-8-18(25)19-22-17-9-11-24(30(2,28)29)13-16(17)20(26)23-19/h5-7,12,18H,3-4,8-11,13H2,1-2H3,(H,22,23,26)/t18-/m0/s1.

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

2-[(2S)-1-(3-methylbenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 430.53 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(3-methylbenzoyl)piperidin-2-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136861069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).