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

C23H34N4O2 — CID 95220331

IUPAC(3R)-3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCc1nn(C)cc1CN(C)C[C@]1(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/t23-/m1/s1
InChIKeyIKPPFPGELDFUCT-HSZRJFAPSA-N
MW398.55 g/mol
LogP2.84
Rot. Bonds7

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

(3R)-3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 95220331) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (3R)-3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID95220331
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name(3R)-3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCc1nn(C)cc1CN(C)C[C@]1(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/t23-/m1/s1
InChIKeyIKPPFPGELDFUCT-HSZRJFAPSA-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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Related Compounds

3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56748965
(3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95194377
3-[[(3S)-3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl-methylamino]propanamide
CID 95225297
3-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56759350
3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 45240983
(3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95214056
3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56748642
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]piperidin-2-one
CID 25286305
(3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95227088
(3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 42596036
3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56752244
(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95198185

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The IUPAC name of (3R)-3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 95220331) is (3R)-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 (3R)-3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3R)-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)C[C@]1(O)CCCN(Cc2ccc(C(C)C)cc2)C1=O.
What is the InChIKey of (3R)-3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The InChIKey is IKPPFPGELDFUCT-HSZRJFAPSA-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/t23-/m1/s1.
What are the key properties of (3R)-3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
(3R)-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 (3R)-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 95220331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).