5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one

C14H21N3O — CID 57172226

IUPAC5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one
SMILESCC=CCc1c(CN2CCCC2)c(N)c[nH]c1=O
InChIInChI=1S/C14H21N3O/c1-2-3-6-11-12(10-17-7-4-5-8-17)13(15)9-16-14(11)18/h2-3,9H,4-8,10,15H2,1H3,(H,16,18)
InChIKeyGJNBTBGTLQUTFF-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.67
Rot. Bonds4

About 5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one

5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one (PubChem CID 57172226) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one
PubChem CID57172226
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one
SMILESCC=CCc1c(CN2CCCC2)c(N)c[nH]c1=O
InChIInChI=1S/C14H21N3O/c1-2-3-6-11-12(10-17-7-4-5-8-17)13(15)9-16-14(11)18/h2-3,9H,4-8,10,15H2,1H3,(H,16,18)
InChIKeyGJNBTBGTLQUTFF-UHFFFAOYSA-N
XLogP1.67
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-N-methylmyosmine
CID 52944012
6-hydroxy-N-methylmyosmine(1+)
CID 91820593
6-methyl-1H,2H,3H,5H,6H-pyrrolo[2,3-c]pyridin-5-one
CID 71758441
5-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one
CID 175920225
5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-3-methyl-1H-pyridin-2-one
CID 175920273
1-Acetyl-1,2,3,5-tetrahydro-6H-pyrrolo[3,2-c]pyridin-6-one
CID 3645068
3-(1-Methylpyrrolidin-2-yl)pyridin-2(1h)-one
CID 249884
3-[(2S)-1-methylpyrrolidin-2-yl]-1H-pyridin-2-one
CID 928594
3-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyridin-2-one
CID 928595
3-(4-aminobut-2-enyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one
CID 56990750
5-amino-3-but-2-enyl-4-[(4-methylpiperazin-1-yl)methyl]-1H-pyridin-2-one
CID 56990861
3-(4-aminobut-2-enyl)-4-[(dimethylamino)methyl]-1H-pyridin-2-one
CID 57034420

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one?
The IUPAC name of 5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one (CID 57172226) is 5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one is CC=CCc1c(CN2CCCC2)c(N)c[nH]c1=O.
What is the InChIKey of 5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one?
The InChIKey is GJNBTBGTLQUTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-3-6-11-12(10-17-7-4-5-8-17)13(15)9-16-14(11)18/h2-3,9H,4-8,10,15H2,1H3,(H,16,18).
What are the key properties of 5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one?
5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one has a molecular weight of 247.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-but-2-enyl-4-(pyrrolidin-1-ylmethyl)-1H-pyridin-2-one is sourced from PubChem (CID 57172226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).