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

C21H28N4O4S — CID 136735554

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

2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136735554) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136735554
• Molecular Formula: C21H28N4O4S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.18
• IUPAC Name: 2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: COc1ccc(CN2CCC[C@H](c3nc4c(c(=O)[nH]3)CN(S(C)(=O)=O)CC4)C2)cc1
• InChI: InChI=1S/C21H28N4O4S/c1-29-17-7-5-15(6-8-17)12-24-10-3-4-16(13-24)20-22-19-9-11-25(30(2,27)28)14-18(19)21(26)23-20/h5-8,16H,3-4,9-14H2,1-2H3,(H,22,23,26)/t16-/m0/s1
• InChIKey: ROFOTPLDXVRYBM-INIZCTEOSA-N
• XLogP: 1.48
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136735554) is 2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(CN2CCC[C@H](c3nc4c(c(=O)[nH]3)CN(S(C)(=O)=O)CC4)C2)cc1.

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

The InChIKey is ROFOTPLDXVRYBM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-29-17-7-5-15(6-8-17)12-24-10-3-4-16(13-24)20-22-19-9-11-25(30(2,27)28)14-18(19)21(26)23-20/h5-8,16H,3-4,9-14H2,1-2H3,(H,22,23,26)/t16-/m0/s1.

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

2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 432.55 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136735554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).