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

C22H34N2O4 — CID 95227088

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 CID: 95227088
• Molecular Formula: C22H34N2O4
• Molecular Weight: 390.52 g/mol
• Exact Mass: 390.25
• IUPAC Name: (3S)-3-hydroxy-3-[[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-one
• SMILES: CC(C)c1ccc(CN2CCC[C@](O)(CN3CCC(O)(CO)CC3)C2=O)cc1
• InChI: 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
• InChIKey: LYMVGAAESDZOOH-QFIPXVFZSA-N
• XLogP: 1.48
• TPSA: 84.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.52
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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).