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

C19H24Cl2N2O — CID 68531956

IUPAC(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1Cl.Cl
InChIInChI=1S/C19H23ClN2O.ClH/c1-21-17(10-9-15-7-3-4-8-18(15)20)13-16(19(21)23)14-22-11-5-2-6-12-22;/h3-4,7-8,16-17H,2,5-6,11-14H2,1H3;1H/t16-,17-;/m1./s1
InChIKeyHDSIOGSNGJTTHT-GBNZRNLASA-N
MW367.32 g/mol
LogP3.45
Rot. Bonds2

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

(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride (PubChem CID 68531956) has the molecular formula C19H24Cl2N2O and a molecular weight of 367.32 g/mol. Its IUPAC name is (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride
PubChem CID68531956
Molecular FormulaC19H24Cl2N2O
Molecular Weight367.32 g/mol
Exact Mass366.13
IUPAC Name(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1Cl.Cl
InChIInChI=1S/C19H23ClN2O.ClH/c1-21-17(10-9-15-7-3-4-8-18(15)20)13-16(19(21)23)14-22-11-5-2-6-12-22;/h3-4,7-8,16-17H,2,5-6,11-14H2,1H3;1H/t16-,17-;/m1./s1
InChIKeyHDSIOGSNGJTTHT-GBNZRNLASA-N
XLogP3.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.45
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

1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 11565609
5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 141126900
(3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride
CID 68529938
(3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 86613732
5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 56673993
4-(3,4-dichlorophenyl)-2-methyl-1-(pyrrolidin-1-ylmethyl)-1,4-dihydroisoquinolin-3-one
CID 85088213
(4S)-2-(3,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)-4H-pyrazol-3-one
CID 40600379
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
4-(azetidin-1-ylmethyl)-8-chloro-1,2,3,4-tetrahydroquinoline
CID 105498664
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
2-(2-chlorophenyl)ethynesulfonyl chloride
CID 117265331
1-[3-(2-methylphenyl)prop-2-ynyl]piperidine
CID 12056783

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride (CID 68531956) is (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride is CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1C#Cc1ccccc1Cl.Cl.
What is the InChIKey of (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is HDSIOGSNGJTTHT-GBNZRNLASA-N. The full InChI is InChI=1S/C19H23ClN2O.ClH/c1-21-17(10-9-15-7-3-4-8-18(15)20)13-16(19(21)23)14-22-11-5-2-6-12-22;/h3-4,7-8,16-17H,2,5-6,11-14H2,1H3;1H/t16-,17-;/m1./s1.
What are the key properties of (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride?
(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 367.32 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 68531956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).