1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one

C28H35Cl2N3O2 — CID 10907397

IUPAC1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
SMILESO=C1CCC(CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C28H35Cl2N3O2/c29-25-7-6-22(16-26(25)30)28(11-8-27(35)33(20-28)17-21-4-2-1-3-5-21)12-15-31-18-23(19-31)32-13-9-24(34)10-14-32/h1-7,16,23-24,34H,8-15,17-20H2
InChIKeyDESOAOJLQXTFGI-UHFFFAOYSA-N
MW516.51 g/mol
LogP4.58
Rot. Bonds7

About 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one

1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one (PubChem CID 10907397) has the molecular formula C28H35Cl2N3O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
PubChem CID10907397
Molecular FormulaC28H35Cl2N3O2
Molecular Weight516.51 g/mol
Exact Mass515.21
IUPAC Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
SMILESO=C1CCC(CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C28H35Cl2N3O2/c29-25-7-6-22(16-26(25)30)28(11-8-27(35)33(20-28)17-21-4-2-1-3-5-21)12-15-31-18-23(19-31)32-13-9-24(34)10-14-32/h1-7,16,23-24,34H,8-15,17-20H2
InChIKeyDESOAOJLQXTFGI-UHFFFAOYSA-N
XLogP4.58
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one (CID 10907397) is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one is O=C1CCC(CCN2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The InChIKey is DESOAOJLQXTFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O2/c29-25-7-6-22(16-26(25)30)28(11-8-27(35)33(20-28)17-21-4-2-1-3-5-21)12-15-31-18-23(19-31)32-13-9-24(34)10-14-32/h1-7,16,23-24,34H,8-15,17-20H2.
What are the key properties of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one has a molecular weight of 516.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 10907397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).