(3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

C23H34N2O — CID 44565157

IUPAC(3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H34N2O/c1-24-22(16-21(23(24)26)17-25-14-6-3-7-15-25)20-12-10-19(11-13-20)18-8-4-2-5-9-18/h10-13,18,21-22H,2-9,14-17H2,1H3/t21-,22+/m1/s1
InChIKeySZBHOSYEPSBGFK-YADHBBJMSA-N
MW354.54 g/mol
LogP4.74
Rot. Bonds4

About (3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

(3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 44565157) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is (3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID44565157
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name(3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C23H34N2O/c1-24-22(16-21(23(24)26)17-25-14-6-3-7-15-25)20-12-10-19(11-13-20)18-8-4-2-5-9-18/h10-13,18,21-22H,2-9,14-17H2,1H3/t21-,22+/m1/s1
InChIKeySZBHOSYEPSBGFK-YADHBBJMSA-N
XLogP4.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 44565157) is (3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is SZBHOSYEPSBGFK-YADHBBJMSA-N. The full InChI is InChI=1S/C23H34N2O/c1-24-22(16-21(23(24)26)17-25-14-6-3-7-15-25)20-12-10-19(11-13-20)18-8-4-2-5-9-18/h10-13,18,21-22H,2-9,14-17H2,1H3/t21-,22+/m1/s1.
What are the key properties of (3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 354.54 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(4-cyclohexylphenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 44565157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).