(3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one

C20H28N4O2 — CID 95205613

IUPAC(3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
SMILESCc1cc(CNC[C@@]2(O)CCCN(CCCc3ccccc3)C2=O)n[nH]1
InChIInChI=1S/C20H28N4O2/c1-16-13-18(23-22-16)14-21-15-20(26)10-6-12-24(19(20)25)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,13,21,26H,5-6,9-12,14-15H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyAUMXUIWHDBGFLT-FQEVSTJZSA-N
MW356.47 g/mol
LogP1.79
Rot. Bonds8

About (3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one

(3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one (PubChem CID 95205613) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
PubChem CID95205613
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
SMILESCc1cc(CNC[C@@]2(O)CCCN(CCCc3ccccc3)C2=O)n[nH]1
InChIInChI=1S/C20H28N4O2/c1-16-13-18(23-22-16)14-21-15-20(26)10-6-12-24(19(20)25)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,13,21,26H,5-6,9-12,14-15H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyAUMXUIWHDBGFLT-FQEVSTJZSA-N
XLogP1.79
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one with MolForge

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Related Compounds

(3R)-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
CID 95502535
1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]piperidin-2-one
CID 45204911
(3R)-3-[(2,2-difluoroethylamino)methyl]-3-hydroxy-1-(3-phenylpropyl)piperidin-2-one
CID 95188134
3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
CID 56714160
(3R)-3-hydroxy-3-[[(5-methylthiophen-2-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one
CID 95207378
(3R)-3-hydroxy-1-(3-phenylpropyl)-3-[(piperidin-4-ylmethylamino)methyl]piperidin-2-one
CID 95194092
(3S)-3-hydroxy-3-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95200644
3-hydroxy-1-(3-phenylpropyl)-3-[(pyrazolo[1,5-a]pyridin-3-ylmethylamino)methyl]piperidin-2-one
CID 56710296
3-hydroxy-3-[(imidazo[1,2-a]pyridin-3-ylmethylamino)methyl]-1-(3-phenylpropyl)piperidin-2-one
CID 56722616
(3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 95200198
(3S)-3-hydroxy-3-[[(5-methylfuran-2-yl)methylamino]methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95221812
3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
CID 56710980

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one (CID 95205613) is (3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one is Cc1cc(CNC[C@@]2(O)CCCN(CCCc3ccccc3)C2=O)n[nH]1.
What is the InChIKey of (3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one?
The InChIKey is AUMXUIWHDBGFLT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-16-13-18(23-22-16)14-21-15-20(26)10-6-12-24(19(20)25)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,13,21,26H,5-6,9-12,14-15H2,1H3,(H,22,23)/t20-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one?
(3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one has a molecular weight of 356.47 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]-1-(3-phenylpropyl)piperidin-2-one is sourced from PubChem (CID 95205613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).