(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one

C20H28N4O3 — CID 95219563

IUPAC(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one
SMILESCOc1cccc(CN2CCC[C@](O)(CNCCn3ccc(C)n3)C2=O)c1
InChIInChI=1S/C20H28N4O3/c1-16-7-11-24(22-16)12-9-21-15-20(26)8-4-10-23(19(20)25)14-17-5-3-6-18(13-17)27-2/h3,5-7,11,13,21,26H,4,8-10,12,14-15H2,1-2H3/t20-/m0/s1
InChIKeyNCAHWKCXVOAGFA-FQEVSTJZSA-N
MW372.47 g/mol
LogP1.34
Rot. Bonds8

About (3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one

(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one (PubChem CID 95219563) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one
PubChem CID95219563
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one
SMILESCOc1cccc(CN2CCC[C@](O)(CNCCn3ccc(C)n3)C2=O)c1
InChIInChI=1S/C20H28N4O3/c1-16-7-11-24(22-16)12-9-21-15-20(26)8-4-10-23(19(20)25)14-17-5-3-6-18(13-17)27-2/h3,5-7,11,13,21,26H,4,8-10,12,14-15H2,1-2H3/t20-/m0/s1
InChIKeyNCAHWKCXVOAGFA-FQEVSTJZSA-N
XLogP1.34
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(triazol-1-yl)ethylamino]methyl]piperidin-2-one
CID 56719287
(3R)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylethylamino)methyl]piperidin-2-one
CID 95217840
3-hydroxy-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
CID 56752244
(3S)-3-[[(2,5-dimethylphenyl)methylamino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 95213454
3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one
CID 56712551
2-[[(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]acetamide
CID 95231017
(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[(pyrazolo[1,5-a]pyridin-3-ylmethylamino)methyl]piperidin-2-one
CID 95199668
(3R)-3-[[ethyl(methyl)amino]methyl]-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 42288084
(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[(1-phenylcyclopropyl)amino]methyl]piperidin-2-one
CID 42457858
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-phenylethylamino)methyl]piperidin-2-one
CID 95553831
(3S)-3-hydroxy-1-[(3-methylphenyl)methyl]-3-[(pyridin-3-ylmethylamino)methyl]piperidin-2-one
CID 42193572
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one
CID 95220202

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one (CID 95219563) is (3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one is COc1cccc(CN2CCC[C@](O)(CNCCn3ccc(C)n3)C2=O)c1.
What is the InChIKey of (3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one?
The InChIKey is NCAHWKCXVOAGFA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-16-7-11-24(22-16)12-9-21-15-20(26)8-4-10-23(19(20)25)14-17-5-3-6-18(13-17)27-2/h3,5-7,11,13,21,26H,4,8-10,12,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one?
(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one has a molecular weight of 372.47 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[2-(3-methylpyrazol-1-yl)ethylamino]methyl]piperidin-2-one is sourced from PubChem (CID 95219563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).