(4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one

C18H25N3O3 — CID 128987657

IUPAC(4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one
SMILESO=C1C[C@@H](NCC2(O)CCOCC2)[C@H](c2cccnc2)N1C1CC1
InChIInChI=1S/C18H25N3O3/c22-16-10-15(20-12-18(23)5-8-24-9-6-18)17(21(16)14-3-4-14)13-2-1-7-19-11-13/h1-2,7,11,14-15,17,20,23H,3-6,8-10,12H2/t15-,17+/m1/s1
InChIKeyFRABMKRFFFVGOB-WBVHZDCISA-N
MW331.42 g/mol
LogP1.02
Rot. Bonds5

About (4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one

(4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one (PubChem CID 128987657) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one
PubChem CID128987657
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one
SMILESO=C1C[C@@H](NCC2(O)CCOCC2)[C@H](c2cccnc2)N1C1CC1
InChIInChI=1S/C18H25N3O3/c22-16-10-15(20-12-18(23)5-8-24-9-6-18)17(21(16)14-3-4-14)13-2-1-7-19-11-13/h1-2,7,11,14-15,17,20,23H,3-6,8-10,12H2/t15-,17+/m1/s1
InChIKeyFRABMKRFFFVGOB-WBVHZDCISA-N
XLogP1.02
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5S)-1-cyclopropyl-4-(pyrazolo[1,5-a]pyridin-3-ylmethylamino)-5-pyridin-3-ylpyrrolidin-2-one
CID 128976731
(4R,5S)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-1-cyclopropyl-5-pyridin-3-ylpyrrolidin-2-one
CID 128984259
(4R,5R)-4-amino-1-cyclohexyl-5-pyridin-3-ylpyrrolidin-2-one
CID 94933876
(2S,3R)-4-cyclopropyl-5-oxo-N-(piperidin-4-ylmethyl)-3-pyridin-3-ylmorpholine-2-carboxamide
CID 134706530
(2S,3R)-4-cyclopropyl-5-oxo-N-(piperidin-4-ylmethyl)-3-pyridin-3-ylmorpholine-2-carboxamide;dihydrochloride
CID 154914481
(2S,3R)-4-cyclopropyl-N-(1-ethylcyclopentyl)-5-oxo-3-pyridin-3-ylmorpholine-2-carboxamide
CID 134709598
(4S,5R)-1-cyclopropyl-5-pyridin-3-yl-4-[(1,3-thiazol-2-ylamino)methyl]pyrrolidin-2-one
CID 138018770
(5R,6S)-4-cyclopropyl-6-[4-(hydroxymethyl)piperidine-1-carbonyl]-5-pyridin-3-ylmorpholin-3-one
CID 134695661
(2S,3R)-4-cyclopropyl-5-oxo-3-pyridin-3-yl-N-(2-pyridin-3-ylethyl)morpholine-2-carboxamide
CID 134709742
(5R,6S)-6-(azepane-1-carbonyl)-4-cyclopropyl-5-pyridin-3-ylmorpholin-3-one
CID 134701916
1-(aminomethyl)-4-pyridin-3-ylcyclohexan-1-ol
CID 82283334
(2S,3R)-4-cyclopropyl-5-oxo-N-(2-piperazin-1-ylethyl)-3-pyridin-3-ylmorpholine-2-carboxamide
CID 134709167

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one (CID 128987657) is (4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one is O=C1C[C@@H](NCC2(O)CCOCC2)[C@H](c2cccnc2)N1C1CC1.
What is the InChIKey of (4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one?
The InChIKey is FRABMKRFFFVGOB-WBVHZDCISA-N. The full InChI is InChI=1S/C18H25N3O3/c22-16-10-15(20-12-18(23)5-8-24-9-6-18)17(21(16)14-3-4-14)13-2-1-7-19-11-13/h1-2,7,11,14-15,17,20,23H,3-6,8-10,12H2/t15-,17+/m1/s1.
What are the key properties of (4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one?
(4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one has a molecular weight of 331.42 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-cyclopropyl-4-[(4-hydroxyoxan-4-yl)methylamino]-5-pyridin-3-ylpyrrolidin-2-one is sourced from PubChem (CID 128987657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).