1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one

C25H38N2O2 — CID 59842499

IUPAC1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one
SMILESCN1CCC(C2CCN(CC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)CC1
InChIInChI=1S/C25H38N2O2/c1-26-15-11-20(12-16-26)21-13-17-27(18-14-21)19-24(28)25(29,23-9-5-6-10-23)22-7-3-2-4-8-22/h2-4,7-8,20-21,23,29H,5-6,9-19H2,1H3
InChIKeyCHEQJEFIRYGURA-UHFFFAOYSA-N
MW398.59 g/mol
LogP3.69
Rot. Bonds6

About 1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one

1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one (PubChem CID 59842499) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one
PubChem CID59842499
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one
SMILESCN1CCC(C2CCN(CC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)CC1
InChIInChI=1S/C25H38N2O2/c1-26-15-11-20(12-16-26)21-13-17-27(18-14-21)19-24(28)25(29,23-9-5-6-10-23)22-7-3-2-4-8-22/h2-4,7-8,20-21,23,29H,5-6,9-19H2,1H3
InChIKeyCHEQJEFIRYGURA-UHFFFAOYSA-N
XLogP3.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one?
The IUPAC name of 1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one (CID 59842499) is 1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one.
What is the SMILES notation for 1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one?
The canonical SMILES for 1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one is CN1CCC(C2CCN(CC(=O)C(O)(c3ccccc3)C3CCCC3)CC2)CC1.
What is the InChIKey of 1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one?
The InChIKey is CHEQJEFIRYGURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-26-15-11-20(12-16-26)21-13-17-27(18-14-21)19-24(28)25(29,23-9-5-6-10-23)22-7-3-2-4-8-22/h2-4,7-8,20-21,23,29H,5-6,9-19H2,1H3.
What are the key properties of 1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one?
1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one has a molecular weight of 398.59 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-hydroxy-3-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-phenylpropan-2-one is sourced from PubChem (CID 59842499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).