3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride

C31H37Cl3N2O4 — CID 70181106

About 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride

3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride (PubChem CID 70181106) has the molecular formula C31H37Cl3N2O4 and a molecular weight of 608.01 g/mol. Its IUPAC name is 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride.

Molecular Properties

• Compound Name: 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride
• PubChem CID: 70181106
• Molecular Formula: C31H37Cl3N2O4
• Molecular Weight: 608.01 g/mol
• Exact Mass: 606.18
• IUPAC Name: 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride
• SMILES: Cl.O.O=C1OCC(CCCN2CCC(O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
• InChI: InChI=1S/C31H34Cl2N2O3.ClH.H2O/c32-27-13-12-26(20-28(27)33)30(22-35(29(36)38-23-30)21-24-8-3-1-4-9-24)14-7-17-34-18-15-31(37,16-19-34)25-10-5-2-6-11-25;;/h1-6,8-13,20,37H,7,14-19,21-23H2;1H;1H2
• InChIKey: GAKXLNXYIIUQLU-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 84.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.01
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride?

The IUPAC name of 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride (CID 70181106) is 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride.

What is the SMILES notation for 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride?

The canonical SMILES for 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride is Cl.O.O=C1OCC(CCCN2CCC(O)(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.

What is the InChIKey of 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride?

The InChIKey is GAKXLNXYIIUQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N2O3.ClH.H2O/c32-27-13-12-26(20-28(27)33)30(22-35(29(36)38-23-30)21-24-8-3-1-4-9-24)14-7-17-34-18-15-31(37,16-19-34)25-10-5-2-6-11-25;;/h1-6,8-13,20,37H,7,14-19,21-23H2;1H;1H2.

What are the key properties of 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride?

3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride has a molecular weight of 608.01 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-1,3-oxazinan-2-one;hydrate;hydrochloride is sourced from PubChem (CID 70181106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).