3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one

C27H30N2O2 — CID 90339531

IUPAC3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
SMILESCc1cc(C(=O)CC(c2ccc(N3CCC(O)CC3)cc2)c2ccccc2C)ccn1
InChIInChI=1S/C27H30N2O2/c1-19-5-3-4-6-25(19)26(18-27(31)22-11-14-28-20(2)17-22)21-7-9-23(10-8-21)29-15-12-24(30)13-16-29/h3-11,14,17,24,26,30H,12-13,15-16,18H2,1-2H3
InChIKeyOYBBDZAVVVFLBK-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.06
Rot. Bonds6

About 3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one

3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one (PubChem CID 90339531) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
PubChem CID90339531
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
SMILESCc1cc(C(=O)CC(c2ccc(N3CCC(O)CC3)cc2)c2ccccc2C)ccn1
InChIInChI=1S/C27H30N2O2/c1-19-5-3-4-6-25(19)26(18-27(31)22-11-14-28-20(2)17-22)21-7-9-23(10-8-21)29-15-12-24(30)13-16-29/h3-11,14,17,24,26,30H,12-13,15-16,18H2,1-2H3
InChIKeyOYBBDZAVVVFLBK-UHFFFAOYSA-N
XLogP5.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
The IUPAC name of 3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one (CID 90339531) is 3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one.
What is the SMILES notation for 3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
The canonical SMILES for 3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one is Cc1cc(C(=O)CC(c2ccc(N3CCC(O)CC3)cc2)c2ccccc2C)ccn1.
What is the InChIKey of 3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
The InChIKey is OYBBDZAVVVFLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-19-5-3-4-6-25(19)26(18-27(31)22-11-14-28-20(2)17-22)21-7-9-23(10-8-21)29-15-12-24(30)13-16-29/h3-11,14,17,24,26,30H,12-13,15-16,18H2,1-2H3.
What are the key properties of 3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one?
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one has a molecular weight of 414.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one is sourced from PubChem (CID 90339531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).