(3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one

C22H29N3O2 — CID 95211593

IUPAC(3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one
SMILESCc1cnccc1CN(C)C[C@@]1(O)CCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C22H29N3O2/c1-18-15-23-12-9-20(18)16-24(2)17-22(27)11-6-13-25(21(22)26)14-10-19-7-4-3-5-8-19/h3-5,7-9,12,15,27H,6,10-11,13-14,16-17H2,1-2H3/t22-/m0/s1
InChIKeyFJMRTCSKLUCTSE-QFIPXVFZSA-N
MW367.49 g/mol
LogP2.42
Rot. Bonds7

About (3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one

(3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one (PubChem CID 95211593) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one
PubChem CID95211593
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one
SMILESCc1cnccc1CN(C)C[C@@]1(O)CCCN(CCc2ccccc2)C1=O
InChIInChI=1S/C22H29N3O2/c1-18-15-23-12-9-20(18)16-24(2)17-22(27)11-6-13-25(21(22)26)14-10-19-7-4-3-5-8-19/h3-5,7-9,12,15,27H,6,10-11,13-14,16-17H2,1-2H3/t22-/m0/s1
InChIKeyFJMRTCSKLUCTSE-QFIPXVFZSA-N
XLogP2.42
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one (CID 95211593) is (3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one is Cc1cnccc1CN(C)C[C@@]1(O)CCCN(CCc2ccccc2)C1=O.
What is the InChIKey of (3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one?
The InChIKey is FJMRTCSKLUCTSE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-18-15-23-12-9-20(18)16-24(2)17-22(27)11-6-13-25(21(22)26)14-10-19-7-4-3-5-8-19/h3-5,7-9,12,15,27H,6,10-11,13-14,16-17H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one?
(3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one has a molecular weight of 367.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]-1-(2-phenylethyl)piperidin-2-one is sourced from PubChem (CID 95211593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).