2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H30N4O2S — CID 136892056

About 2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136892056) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136892056
• Molecular Formula: C22H30N4O2S
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.21
• IUPAC Name: 2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: CC[C@@H](C)C(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(Cc2cccs2)CC3)C1
• InChI: InChI=1S/C22H30N4O2S/c1-3-15(2)22(28)26-9-4-6-16(12-26)20-23-19-8-10-25(13-17-7-5-11-29-17)14-18(19)21(27)24-20/h5,7,11,15-16H,3-4,6,8-10,12-14H2,1-2H3,(H,23,24,27)/t15-,16+/m1/s1
• InChIKey: ADSQQGFMIKJEGU-CVEARBPZSA-N
• XLogP: 3.14
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.58
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136892056) is 2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC[C@@H](C)C(=O)N1CCC[C@H](c2nc3c(c(=O)[nH]2)CN(Cc2cccs2)CC3)C1.

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

The InChIKey is ADSQQGFMIKJEGU-CVEARBPZSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-3-15(2)22(28)26-9-4-6-16(12-26)20-23-19-8-10-25(13-17-7-5-11-29-17)14-18(19)21(27)24-20/h5,7,11,15-16H,3-4,6,8-10,12-14H2,1-2H3,(H,23,24,27)/t15-,16+/m1/s1.

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

2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 414.58 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-6-(thiophen-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136892056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).