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

C21H27N3O — CID 42247085

IUPAC(5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
SMILESC[C@H](CN1C(=O)CC[C@@H]1CCNCc1cccnc1)c1ccccc1
InChIInChI=1S/C21H27N3O/c1-17(19-7-3-2-4-8-19)16-24-20(9-10-21(24)25)11-13-23-15-18-6-5-12-22-14-18/h2-8,12,14,17,20,23H,9-11,13,15-16H2,1H3/t17-,20-/m1/s1
InChIKeyMJPOPKQFHXFYQG-YLJYHZDGSA-N
MW337.47 g/mol
LogP3.36
Rot. Bonds8

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

(5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one (PubChem CID 42247085) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
PubChem CID42247085
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
SMILESC[C@H](CN1C(=O)CC[C@@H]1CCNCc1cccnc1)c1ccccc1
InChIInChI=1S/C21H27N3O/c1-17(19-7-3-2-4-8-19)16-24-20(9-10-21(24)25)11-13-23-15-18-6-5-12-22-14-18/h2-8,12,14,17,20,23H,9-11,13,15-16H2,1H3/t17-,20-/m1/s1
InChIKeyMJPOPKQFHXFYQG-YLJYHZDGSA-N
XLogP3.36
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-[(2S)-2-phenylpropyl]pyrrolidin-2-one
CID 26276309
(5S)-1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
CID 125163435
1-[(5-fluoro-2-methylphenyl)methyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one
CID 118754202
(5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one
CID 42383163
(5R)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-piperidin-1-yl-2-pyridin-3-ylethyl]pyrrolidin-2-one
CID 42383166
ethyl 5-[[2-oxo-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-1-yl]methyl]furan-2-carboxylate
CID 45175261
(5S)-5-[2-(pyridin-3-ylmethylamino)ethyl]-1-[[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]pyrrolidin-2-one
CID 125158594
5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 45250614
2-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 115615049
(5S)-1-(3,3-diphenylpropyl)-5-[2-(ethylamino)ethyl]pyrrolidin-2-one
CID 125163192
(5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 26283248
5-[2-(benzylamino)ethyl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-one
CID 45176010

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one (CID 42247085) is (5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one is C[C@H](CN1C(=O)CC[C@@H]1CCNCc1cccnc1)c1ccccc1.
What is the InChIKey of (5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one?
The InChIKey is MJPOPKQFHXFYQG-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H27N3O/c1-17(19-7-3-2-4-8-19)16-24-20(9-10-21(24)25)11-13-23-15-18-6-5-12-22-14-18/h2-8,12,14,17,20,23H,9-11,13,15-16H2,1H3/t17-,20-/m1/s1.
What are the key properties of (5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one?
(5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one has a molecular weight of 337.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(2S)-2-phenylpropyl]-5-[2-(pyridin-3-ylmethylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 42247085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).