(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

C23H36N2O3 — CID 95198185

IUPAC(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CN3CCC(C)(CO)CC3)C2=O)cc1
InChIInChI=1S/C23H36N2O3/c1-18(2)20-7-5-19(6-8-20)15-25-12-4-9-23(28,21(25)27)16-24-13-10-22(3,17-26)11-14-24/h5-8,18,26,28H,4,9-17H2,1-3H3/t23-/m0/s1
InChIKeyQXGIZIAJJKZPNI-QHCPKHFHSA-N
MW388.55 g/mol
LogP2.76
Rot. Bonds6

About (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one

(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 95198185) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID95198185
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CN3CCC(C)(CO)CC3)C2=O)cc1
InChIInChI=1S/C23H36N2O3/c1-18(2)20-7-5-19(6-8-20)15-25-12-4-9-23(28,21(25)27)16-24-13-10-22(3,17-26)11-14-24/h5-8,18,26,28H,4,9-17H2,1-3H3/t23-/m0/s1
InChIKeyQXGIZIAJJKZPNI-QHCPKHFHSA-N
XLogP2.76
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 95198185) is (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CC(C)c1ccc(CN2CCC[C@](O)(CN3CCC(C)(CO)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The InChIKey is QXGIZIAJJKZPNI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-18(2)20-7-5-19(6-8-20)15-25-12-4-9-23(28,21(25)27)16-24-13-10-22(3,17-26)11-14-24/h5-8,18,26,28H,4,9-17H2,1-3H3/t23-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
(3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 388.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 95198185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).