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

C25H31N5O3 — CID 136682236

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

7-(cyclohexanecarbonyl)-2-[(2R)-1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136682236) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 7-(cyclohexanecarbonyl)-2-[(2R)-1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-(cyclohexanecarbonyl)-2-[(2R)-1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136682236
• Molecular Formula: C25H31N5O3
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.24
• IUPAC Name: 7-(cyclohexanecarbonyl)-2-[(2R)-1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=C(C1CCCCC1)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3ccccn3)[nH]c2=O)C1
• InChI: InChI=1S/C25H31N5O3/c31-23-18-12-15-29(24(32)17-8-2-1-3-9-17)16-20(18)27-22(28-23)21-11-5-7-14-30(21)25(33)19-10-4-6-13-26-19/h4,6,10,13,17,21H,1-3,5,7-9,11-12,14-16H2,(H,27,28,31)/t21-/m1/s1
• InChIKey: WDKDOHVGINGSQK-OAQYLSRUSA-N
• XLogP: 3.00
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-(cyclohexanecarbonyl)-2-[(2R)-1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136682236) is 7-(cyclohexanecarbonyl)-2-[(2R)-1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-(cyclohexanecarbonyl)-2-[(2R)-1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(C1CCCCC1)N1CCc2c(nc([C@H]3CCCCN3C(=O)c3ccccn3)[nH]c2=O)C1.

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

The InChIKey is WDKDOHVGINGSQK-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31N5O3/c31-23-18-12-15-29(24(32)17-8-2-1-3-9-17)16-20(18)27-22(28-23)21-11-5-7-14-30(21)25(33)19-10-4-6-13-26-19/h4,6,10,13,17,21H,1-3,5,7-9,11-12,14-16H2,(H,27,28,31)/t21-/m1/s1.

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

7-(cyclohexanecarbonyl)-2-[(2R)-1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 449.56 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclohexanecarbonyl)-2-[(2R)-1-(pyridine-2-carbonyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136682236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).