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

C23H25N5O2S — CID 136681635

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

7-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136681635) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 7-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136681635
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: 7-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=C(c1cccs1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1ccncc1)C2
• InChI: InChI=1S/C23H25N5O2S/c29-22-17-8-12-27(14-16-6-9-24-10-7-16)15-18(17)25-21(26-22)19-4-1-2-11-28(19)23(30)20-5-3-13-31-20/h3,5-7,9-10,13,19H,1-2,4,8,11-12,14-15H2,(H,25,26,29)/t19-/m0/s1
• InChIKey: KLOPZUYQFQALPT-IBGZPJMESA-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-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 7-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136681635) is 7-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(c1cccs1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1ccncc1)C2.

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

The InChIKey is KLOPZUYQFQALPT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N5O2S/c29-22-17-8-12-27(14-16-6-9-24-10-7-16)15-18(17)25-21(26-22)19-4-1-2-11-28(19)23(30)20-5-3-13-31-20/h3,5-7,9-10,13,19H,1-2,4,8,11-12,14-15H2,(H,25,26,29)/t19-/m0/s1.

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

7-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)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-(pyridin-4-ylmethyl)-2-[(2S)-1-(thiophene-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136681635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).