(3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

C20H28N4O2 — CID 95200198

IUPAC(3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
SMILESCc1nn(C)cc1CNC[C@@]1(O)CCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C20H28N4O2/c1-16-18(14-23(2)22-16)13-21-15-20(26)10-6-11-24(19(20)25)12-9-17-7-4-3-5-8-17/h3-5,7-8,14,21,26H,6,9-13,15H2,1-2H3/t20-/m0/s1
InChIKeyXYEZXHPNMBWXKI-FQEVSTJZSA-N
MW356.47 g/mol
LogP1.41
Rot. Bonds7

About (3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

(3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one (PubChem CID 95200198) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
PubChem CID95200198
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name(3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
SMILESCc1nn(C)cc1CNC[C@@]1(O)CCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C20H28N4O2/c1-16-18(14-23(2)22-16)13-21-15-20(26)10-6-11-24(19(20)25)12-9-17-7-4-3-5-8-17/h3-5,7-8,14,21,26H,6,9-13,15H2,1-2H3/t20-/m0/s1
InChIKeyXYEZXHPNMBWXKI-FQEVSTJZSA-N
XLogP1.41
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one?
The IUPAC name of (3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one (CID 95200198) is (3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one is Cc1nn(C)cc1CNC[C@@]1(O)CCCN(CCc2ccccc2)C1=O.
What is the InChIKey of (3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one?
The InChIKey is XYEZXHPNMBWXKI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-16-18(14-23(2)22-16)13-21-15-20(26)10-6-11-24(19(20)25)12-9-17-7-4-3-5-8-17/h3-5,7-8,14,21,26H,6,9-13,15H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one?
(3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one has a molecular weight of 356.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one is sourced from PubChem (CID 95200198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).