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

C23H34N4O2 — CID 56748965

IUPAC3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCc1nn(C)cc1CN(C)CC1(O)CCCN(Cc2ccc(C(C)C)cc2)C1=O
InChIInChI=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
InChIKeyIKPPFPGELDFUCT-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.84
Rot. Bonds7

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 Name3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID56748965
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCc1nn(C)cc1CN(C)CC1(O)CCCN(Cc2ccc(C(C)C)cc2)C1=O
InChIInChI=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
InChIKeyIKPPFPGELDFUCT-UHFFFAOYSA-N
XLogP2.84
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).