3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one

C25H30Cl2N2O3 — CID 24887525

IUPAC3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one
SMILESCOc1ccc(N2CCC(C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIInChI=1S/C25H30Cl2N2O3/c1-25(18-6-8-20(26)21(27)16-18)10-13-29(24(25)30)19-7-9-22(31-2)23(17-19)32-15-14-28-11-4-3-5-12-28/h6-9,16-17H,3-5,10-15H2,1-2H3
InChIKeyOYIQCZLWRTXCFS-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.56
Rot. Bonds7

About 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one

3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one (PubChem CID 24887525) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one
PubChem CID24887525
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Name3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one
SMILESCOc1ccc(N2CCC(C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1
InChIInChI=1S/C25H30Cl2N2O3/c1-25(18-6-8-20(26)21(27)16-18)10-13-29(24(25)30)19-7-9-22(31-2)23(17-19)32-15-14-28-11-4-3-5-12-28/h6-9,16-17H,3-5,10-15H2,1-2H3
InChIKeyOYIQCZLWRTXCFS-UHFFFAOYSA-N
XLogP5.56
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one (CID 24887525) is 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one is COc1ccc(N2CCC(C)(c3ccc(Cl)c(Cl)c3)C2=O)cc1OCCN1CCCCC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one?
The InChIKey is OYIQCZLWRTXCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c1-25(18-6-8-20(26)21(27)16-18)10-13-29(24(25)30)19-7-9-22(31-2)23(17-19)32-15-14-28-11-4-3-5-12-28/h6-9,16-17H,3-5,10-15H2,1-2H3.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one?
3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one has a molecular weight of 477.43 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 24887525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).