1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea

C18H17N5O3 — CID 121380842

IUPAC1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea
SMILESN#C[C@@]1(O)CCN(c2ccnc(NC(=O)NCc3ccccc3)c2)C1=O
InChIInChI=1S/C18H17N5O3/c19-12-18(26)7-9-23(16(18)24)14-6-8-20-15(10-14)22-17(25)21-11-13-4-2-1-3-5-13/h1-6,8,10,26H,7,9,11H2,(H2,20,21,22,25)/t18-/m0/s1
InChIKeyOSKRWNJYLNRHPY-SFHVURJKSA-N
MW351.37 g/mol
LogP1.39
Rot. Bonds4

About 1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea

1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea (PubChem CID 121380842) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea
PubChem CID121380842
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea
SMILESN#C[C@@]1(O)CCN(c2ccnc(NC(=O)NCc3ccccc3)c2)C1=O
InChIInChI=1S/C18H17N5O3/c19-12-18(26)7-9-23(16(18)24)14-6-8-20-15(10-14)22-17(25)21-11-13-4-2-1-3-5-13/h1-6,8,10,26H,7,9,11H2,(H2,20,21,22,25)/t18-/m0/s1
InChIKeyOSKRWNJYLNRHPY-SFHVURJKSA-N
XLogP1.39
TPSA118.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-3-phenylpropanamide
CID 121374842
1-benzyl-3-[4-(3,3-dimethyl-2-oxoindol-1-yl)-2-pyridinyl]urea
CID 66971371
1-benzyl-3-(4-chloro-2-pyridinyl)urea
CID 108871348
1-[(4-fluorophenyl)methyl]-3-[4-(2-oxo-4-phenylpyrrolidin-1-yl)-2-pyridinyl]urea
CID 58150117
N-[[2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-pyridinyl]methyl]acetamide
CID 121374516
(3S)-3-hydroxy-1-[2-[[5-(2-oxa-9-azaspiro[4.5]decan-9-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
CID 163746030
N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-(1-methylpyrazol-4-yl)phenyl]acetamide
CID 139327554
1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea
CID 124636542
(3S)-1-[2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile
CID 121374873
1-[4-[2-oxo-5-(phenylmethoxymethyl)-1,3-oxazolidin-3-yl]-2-pyridinyl]-3-(pyridin-2-ylmethyl)urea
CID 66971598
N-[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]-2-[3-[1-(2,2,3,3,3-pentafluoropropyl)pyrazol-4-yl]phenyl]acetamide
CID 139327488
6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-methylpyridine-3-carboxylic acid
CID 121374564

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea?
The IUPAC name of 1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea (CID 121380842) is 1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea is N#C[C@@]1(O)CCN(c2ccnc(NC(=O)NCc3ccccc3)c2)C1=O.
What is the InChIKey of 1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea?
The InChIKey is OSKRWNJYLNRHPY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17N5O3/c19-12-18(26)7-9-23(16(18)24)14-6-8-20-15(10-14)22-17(25)21-11-13-4-2-1-3-5-13/h1-6,8,10,26H,7,9,11H2,(H2,20,21,22,25)/t18-/m0/s1.
What are the key properties of 1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea?
1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea has a molecular weight of 351.37 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea is sourced from PubChem (CID 121380842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).