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

C23H34N4O2 — CID 95194377

IUPAC(3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCCn1cc(CN(C)C[C@@]2(O)CCCN(Cc3ccc(C(C)C)cc3)C2=O)cn1
InChIInChI=1S/C23H34N4O2/c1-5-27-16-20(13-24-27)14-25(4)17-23(29)11-6-12-26(22(23)28)15-19-7-9-21(10-8-19)18(2)3/h7-10,13,16,18,29H,5-6,11-12,14-15,17H2,1-4H3/t23-/m0/s1
InChIKeyHAHKVYSXBCEHEZ-QHCPKHFHSA-N
MW398.55 g/mol
LogP3.01
Rot. Bonds8

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

(3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 95194377) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID95194377
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name(3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCCn1cc(CN(C)C[C@@]2(O)CCCN(Cc3ccc(C(C)C)cc3)C2=O)cn1
InChIInChI=1S/C23H34N4O2/c1-5-27-16-20(13-24-27)14-25(4)17-23(29)11-6-12-26(22(23)28)15-19-7-9-21(10-8-19)18(2)3/h7-10,13,16,18,29H,5-6,11-12,14-15,17H2,1-4H3/t23-/m0/s1
InChIKeyHAHKVYSXBCEHEZ-QHCPKHFHSA-N
XLogP3.01
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56759350
(3R)-3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95220331
3-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56748965
3-[[(3S)-3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methyl-methylamino]propanamide
CID 95225297
3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 45240983
(3R)-3-hydroxy-3-[(propan-2-ylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 42595055
(3R)-3-(azepan-1-ylmethyl)-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95214056
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]piperidin-2-one
CID 25286305
1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[methyl(pyridin-2-ylmethyl)amino]methyl]piperidin-2-one
CID 45245501
(3S)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]piperidin-2-one
CID 26330916
(3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 42596036
3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56748642

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The IUPAC name of (3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 95194377) is (3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CCn1cc(CN(C)C[C@@]2(O)CCCN(Cc3ccc(C(C)C)cc3)C2=O)cn1.
What is the InChIKey of (3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The InChIKey is HAHKVYSXBCEHEZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-5-27-16-20(13-24-27)14-25(4)17-23(29)11-6-12-26(22(23)28)15-19-7-9-21(10-8-19)18(2)3/h7-10,13,16,18,29H,5-6,11-12,14-15,17H2,1-4H3/t23-/m0/s1.
What are the key properties of (3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
(3S)-3-[[(1-ethylpyrazol-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 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 95194377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).