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

C23H25N5O2S — CID 136681728

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

7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136681728) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136681728
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: 7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=C(c1ccncc1)N1CCc2c(nc([C@@H]3CCCCN3Cc3cccs3)[nH]c2=O)C1
• InChI: InChI=1S/C23H25N5O2S/c29-22-18-8-12-28(23(30)16-6-9-24-10-7-16)15-19(18)25-21(26-22)20-5-1-2-11-27(20)14-17-4-3-13-31-17/h3-4,6-7,9-10,13,20H,1-2,5,8,11-12,14-15H2,(H,25,26,29)/t20-/m0/s1
• InChIKey: QTFGTHSQAJPNAX-FQEVSTJZSA-N
• XLogP: 3.15
• TPSA: 82.19 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	435.55
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136681728) is 7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(c1ccncc1)N1CCc2c(nc([C@@H]3CCCCN3Cc3cccs3)[nH]c2=O)C1.

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

The InChIKey is QTFGTHSQAJPNAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N5O2S/c29-22-18-8-12-28(23(30)16-6-9-24-10-7-16)15-19(18)25-21(26-22)20-5-1-2-11-27(20)14-17-4-3-13-31-17/h3-4,6-7,9-10,13,20H,1-2,5,8,11-12,14-15H2,(H,25,26,29)/t20-/m0/s1.

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

7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 435.55 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(pyridine-4-carbonyl)-2-[(2S)-1-(thiophen-2-ylmethyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136681728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).