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

C22H34N2O4 — CID 95227088

IUPAC(3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CN3CCC(O)(CO)CC3)C2=O)cc1
InChIInChI=1S/C22H34N2O4/c1-17(2)19-6-4-18(5-7-19)14-24-11-3-8-22(28,20(24)26)15-23-12-9-21(27,16-25)10-13-23/h4-7,17,25,27-28H,3,8-16H2,1-2H3/t22-/m0/s1
InChIKeyLYMVGAAESDZOOH-QFIPXVFZSA-N
MW390.52 g/mol
LogP1.48
Rot. Bonds6

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

(3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (PubChem CID 95227088) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
PubChem CID95227088
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name(3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
SMILESCC(C)c1ccc(CN2CCC[C@](O)(CN3CCC(O)(CO)CC3)C2=O)cc1
InChIInChI=1S/C22H34N2O4/c1-17(2)19-6-4-18(5-7-19)14-24-11-3-8-22(28,20(24)26)15-23-12-9-21(27,16-25)10-13-23/h4-7,17,25,27-28H,3,8-16H2,1-2H3/t22-/m0/s1
InChIKeyLYMVGAAESDZOOH-QFIPXVFZSA-N
XLogP1.48
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one (CID 95227088) is (3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is CC(C)c1ccc(CN2CCC[C@](O)(CN3CCC(O)(CO)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
The InChIKey is LYMVGAAESDZOOH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-17(2)19-6-4-18(5-7-19)14-24-11-3-8-22(28,20(24)26)15-23-12-9-21(27,16-25)10-13-23/h4-7,17,25,27-28H,3,8-16H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one?
(3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one has a molecular weight of 390.52 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one is sourced from PubChem (CID 95227088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).