3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

C22H32N4O2 — CID 56752244

IUPAC3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCc1ccn(CCNCC2(O)CCCN(Cc3ccc(C(C)C)cc3)C2=O)n1
InChIInChI=1S/C22H32N4O2/c1-17(2)20-7-5-19(6-8-20)15-25-12-4-10-22(28,21(25)27)16-23-11-14-26-13-9-18(3)24-26/h5-9,13,17,23,28H,4,10-12,14-16H2,1-3H3
InChIKeyNVDGXQUAHPCCIK-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.46
Rot. Bonds8

About 3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 56752244) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID56752244
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCc1ccn(CCNCC2(O)CCCN(Cc3ccc(C(C)C)cc3)C2=O)n1
InChIInChI=1S/C22H32N4O2/c1-17(2)20-7-5-19(6-8-20)15-25-12-4-10-22(28,21(25)27)16-23-11-14-26-13-9-18(3)24-26/h5-9,13,17,23,28H,4,10-12,14-16H2,1-3H3
InChIKeyNVDGXQUAHPCCIK-UHFFFAOYSA-N
XLogP2.46
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
CID 56758183
3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56759993
(3S)-3-hydroxy-3-[(2-hydroxyethylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95217002
(3S)-3-hydroxy-3-[[2-(4-hydroxyphenyl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95200235
(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one
CID 95219563
3-[[(3R)-3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methylamino]propanamide
CID 95394237
(3R)-3-hydroxy-3-[(propan-2-ylamino)methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 42595055
(3R)-3-hydroxy-3-[[2-(2-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95198222
2-[[(3S)-3-hydroxy-2-oxo-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]methylamino]-N-methylacetamide
CID 95225883
(3S)-3-[(furan-3-ylmethylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95215168
(3S)-3-[(tert-butylamino)methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 42596036
(3R)-3-[[(1-ethylimidazol-2-yl)methylamino]methyl]-3-hydroxy-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 95189027

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The IUPAC name of 3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 56752244) is 3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for 3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The canonical SMILES for 3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is Cc1ccn(CCNCC2(O)CCCN(Cc3ccc(C(C)C)cc3)C2=O)n1.
What is the InChIKey of 3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The InChIKey is NVDGXQUAHPCCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-17(2)20-7-5-19(6-8-20)15-25-12-4-10-22(28,21(25)27)16-23-11-14-26-13-9-18(3)24-26/h5-9,13,17,23,28H,4,10-12,14-16H2,1-3H3.
What are the key properties of 3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 384.52 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 56752244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).