7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C23H32N6O3 — CID 136892289

About 7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136892289) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136892289
• Molecular Formula: C23H32N6O3
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.25
• IUPAC Name: 7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: CCCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)[C@H](C)Cn3cccn3)[nH]c2=O)C1
• InChI: InChI=1S/C23H32N6O3/c1-3-7-20(30)27-13-9-17-18(15-27)25-21(26-22(17)31)19-8-4-5-12-29(19)23(32)16(2)14-28-11-6-10-24-28/h6,10-11,16,19H,3-5,7-9,12-15H2,1-2H3,(H,25,26,31)/t16-,19-/m1/s1
• InChIKey: YQLQUQWGEMRATA-VQIMIIECSA-N
• XLogP: 2.04
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136892289) is 7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCCC(=O)N1CCc2c(nc([C@H]3CCCCN3C(=O)[C@H](C)Cn3cccn3)[nH]c2=O)C1.

What is the InChIKey of 7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is YQLQUQWGEMRATA-VQIMIIECSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-3-7-20(30)27-13-9-17-18(15-27)25-21(26-22(17)31)19-8-4-5-12-29(19)23(32)16(2)14-28-11-6-10-24-28/h6,10-11,16,19H,3-5,7-9,12-15H2,1-2H3,(H,25,26,31)/t16-,19-/m1/s1.

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

7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 440.55 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butanoyl-2-[(2R)-1-[(2R)-2-methyl-3-pyrazol-1-ylpropanoyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136892289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).