(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one

C21H27N3O2 — CID 26355058

IUPAC(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
SMILESCOc1cccc(CCN2C(=O)CC[C@H]2CCNCc2ccccn2)c1
InChIInChI=1S/C21H27N3O2/c1-26-20-7-4-5-17(15-20)11-14-24-19(8-9-21(24)25)10-13-22-16-18-6-2-3-12-23-18/h2-7,12,15,19,22H,8-11,13-14,16H2,1H3/t19-/m0/s1
InChIKeyYZEUHQXHGWIZCE-IBGZPJMESA-N
MW353.47 g/mol
LogP2.80
Rot. Bonds9

About (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one

(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one (PubChem CID 26355058) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
PubChem CID26355058
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
SMILESCOc1cccc(CCN2C(=O)CC[C@H]2CCNCc2ccccn2)c1
InChIInChI=1S/C21H27N3O2/c1-26-20-7-4-5-17(15-20)11-14-24-19(8-9-21(24)25)10-13-22-16-18-6-2-3-12-23-18/h2-7,12,15,19,22H,8-11,13-14,16H2,1H3/t19-/m0/s1
InChIKeyYZEUHQXHGWIZCE-IBGZPJMESA-N
XLogP2.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 26355055
(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 26283248
(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one
CID 125164340
(5R)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 42342765
(5R)-1-[2-(dimethylamino)ethyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 125163911
(5R)-1-[(4-chlorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26356442
(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[(2S)-2-phenylpropyl]pyrrolidin-2-one
CID 26276309
(5R)-1-[(3-fluoro-4-methylphenyl)methyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 125160339
(5S)-1-[2-(4-methoxyphenyl)ethyl]-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 26343476
1-[2-(4-fluorophenyl)ethyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45185202
(5S)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-propan-2-ylpyrrolidin-2-one
CID 26348735
(5R)-1-[(2,5-difluorophenyl)methyl]-5-[2-[(3-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 26280880

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one (CID 26355058) is (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one is COc1cccc(CCN2C(=O)CC[C@H]2CCNCc2ccccn2)c1.
What is the InChIKey of (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one?
The InChIKey is YZEUHQXHGWIZCE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O2/c1-26-20-7-4-5-17(15-20)11-14-24-19(8-9-21(24)25)10-13-22-16-18-6-2-3-12-23-18/h2-7,12,15,19,22H,8-11,13-14,16H2,1H3/t19-/m0/s1.
What are the key properties of (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one?
(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one has a molecular weight of 353.47 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 26355058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).