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

C27H33Cl2N3O2 — CID 11813113

IUPAC1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
SMILESO=C1CCC(CCN2CC(N3CCC(O)C3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C27H33Cl2N3O2/c28-24-7-6-21(14-25(24)29)27(11-13-30-16-22(17-30)31-12-9-23(33)18-31)10-8-26(34)32(19-27)15-20-4-2-1-3-5-20/h1-7,14,22-23,33H,8-13,15-19H2
InChIKeyUXOFSGJDRPUGPP-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.19
Rot. Bonds7

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

1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one (PubChem CID 11813113) has the molecular formula C27H33Cl2N3O2 and a molecular weight of 502.49 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
PubChem CID11813113
Molecular FormulaC27H33Cl2N3O2
Molecular Weight502.49 g/mol
Exact Mass501.19
IUPAC Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
SMILESO=C1CCC(CCN2CC(N3CCC(O)C3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C27H33Cl2N3O2/c28-24-7-6-21(14-25(24)29)27(11-13-30-16-22(17-30)31-12-9-23(33)18-31)10-8-26(34)32(19-27)15-20-4-2-1-3-5-20/h1-7,14,22-23,33H,8-13,15-19H2
InChIKeyUXOFSGJDRPUGPP-UHFFFAOYSA-N
XLogP4.19
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.19
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-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one (CID 11813113) is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one is O=C1CCC(CCN2CC(N3CCC(O)C3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The InChIKey is UXOFSGJDRPUGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O2/c28-24-7-6-21(14-25(24)29)27(11-13-30-16-22(17-30)31-12-9-23(33)18-31)10-8-26(34)32(19-27)15-20-4-2-1-3-5-20/h1-7,14,22-23,33H,8-13,15-19H2.
What are the key properties of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one?
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one has a molecular weight of 502.49 g/mol, XLogP of 4.19, 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-(3-hydroxypyrrolidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 11813113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).