3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

C23H34N4O2 — CID 56748965

About 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 56748965) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

• Compound Name: 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
• PubChem CID: 56748965
• Molecular Formula: C23H34N4O2
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.27
• IUPAC Name: 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
• SMILES: Cc1nn(C)cc1CN(C)CC1(O)CCCN(Cc2ccc(C(C)C)cc2)C1=O
• InChI: InChI=1S/C23H34N4O2/c1-17(2)20-9-7-19(8-10-20)13-27-12-6-11-23(29,22(27)28)16-25(4)14-21-15-26(5)24-18(21)3/h7-10,15,17,29H,6,11-14,16H2,1-5H3
• InChIKey: IKPPFPGELDFUCT-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?

The IUPAC name of 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 56748965) is 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

What is the SMILES notation for 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?

The canonical SMILES for 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is Cc1nn(C)cc1CN(C)CC1(O)CCCN(Cc2ccc(C(C)C)cc2)C1=O.

What is the InChIKey of 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?

The InChIKey is IKPPFPGELDFUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-17(2)20-9-7-19(8-10-20)13-27-12-6-11-23(29,22(27)28)16-25(4)14-21-15-26(5)24-18(21)3/h7-10,15,17,29H,6,11-14,16H2,1-5H3.

What are the key properties of 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?

3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 398.55 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 56748965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).