2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one

C28H28Cl2N2O2 — CID 67662811

IUPAC2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H28Cl2N2O2/c29-24-11-10-20(18-25(24)30)26(32-19-21-6-4-5-9-23(21)27(32)33)12-15-31-16-13-28(34,14-17-31)22-7-2-1-3-8-22/h1-11,18,26,34H,12-17,19H2
InChIKeyWVMNQGONNISFBG-UHFFFAOYSA-N
MW495.45 g/mol
LogP6.06
Rot. Bonds6

About 2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one

2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one (PubChem CID 67662811) has the molecular formula C28H28Cl2N2O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one
PubChem CID67662811
Molecular FormulaC28H28Cl2N2O2
Molecular Weight495.45 g/mol
Exact Mass494.15
IUPAC Name2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H28Cl2N2O2/c29-24-11-10-20(18-25(24)30)26(32-19-21-6-4-5-9-23(21)27(32)33)12-15-31-16-13-28(34,14-17-31)22-7-2-1-3-8-22/h1-11,18,26,34H,12-17,19H2
InChIKeyWVMNQGONNISFBG-UHFFFAOYSA-N
XLogP6.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one (CID 67662811) is 2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one?
The InChIKey is WVMNQGONNISFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O2/c29-24-11-10-20(18-25(24)30)26(32-19-21-6-4-5-9-23(21)27(32)33)12-15-31-16-13-28(34,14-17-31)22-7-2-1-3-8-22/h1-11,18,26,34H,12-17,19H2.
What are the key properties of 2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one?
2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one has a molecular weight of 495.45 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)-3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]-3H-isoindol-1-one is sourced from PubChem (CID 67662811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).