(3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

C20H26N2O — CID 44564590

IUPAC(3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCc1ccccc1C#C[C@@H]1C[C@H](CN2CCCCC2)C(=O)N1C
InChIInChI=1S/C20H26N2O/c1-16-8-4-5-9-17(16)10-11-19-14-18(20(23)21(19)2)15-22-12-6-3-7-13-22/h4-5,8-9,18-19H,3,6-7,12-15H2,1-2H3/t18-,19-/m1/s1
InChIKeyDREIFUDPVGZIMM-RTBURBONSA-N
MW310.44 g/mol
LogP2.68
Rot. Bonds2

About (3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

(3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 44564590) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is (3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID44564590
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name(3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCc1ccccc1C#C[C@@H]1C[C@H](CN2CCCCC2)C(=O)N1C
InChIInChI=1S/C20H26N2O/c1-16-8-4-5-9-17(16)10-11-19-14-18(20(23)21(19)2)15-22-12-6-3-7-13-22/h4-5,8-9,18-19H,3,6-7,12-15H2,1-2H3/t18-,19-/m1/s1
InChIKeyDREIFUDPVGZIMM-RTBURBONSA-N
XLogP2.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Benzylpiperidin-1-yl)carbonyl]-1-cyclopentylpyrrolidin-2-one
CID 3243190
cis-1-Methyl-5-(phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 42631007
(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44564589
3-(4-Methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 3842538
N,N-diethyl-1-(2-methyl-3-phenyl-2-propen-1-yl)-3-piperidinecarboxamide
CID 5310615
N,N-diethyl-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxamide
CID 5310857
N-[3-(2-ethylpiperidin-1-yl)propyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 20968408
N,N-diethyl-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 22896964
5-[2,2-Bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one
CID 24791508
(3R,5S)-1-methyl-5-(4-methylphenyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565156
(3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-3-pyrrolidinamine
CID 72882441
3-(4-Benzylpiperidin-1-yl)-1-ethylpyrrolidine-2,5-dione
CID 599871

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 44564590) is (3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is Cc1ccccc1C#C[C@@H]1C[C@H](CN2CCCCC2)C(=O)N1C.
What is the InChIKey of (3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is DREIFUDPVGZIMM-RTBURBONSA-N. The full InChI is InChI=1S/C20H26N2O/c1-16-8-4-5-9-17(16)10-11-19-14-18(20(23)21(19)2)15-22-12-6-3-7-13-22/h4-5,8-9,18-19H,3,6-7,12-15H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 310.44 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-methyl-5-[2-(2-methylphenyl)ethynyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 44564590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).