2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

C15H19N3O2 — CID 79944693

IUPAC2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCC(c1ccccn1)N1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C15H19N3O2/c1-11(12-5-2-3-8-16-12)17-10-7-14(19)18-9-4-6-13(18)15(17)20/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3
InChIKeyYKBMDNINVKCOSX-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.37
Rot. Bonds2

About 2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79944693) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79944693
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCC(c1ccccn1)N1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C15H19N3O2/c1-11(12-5-2-3-8-16-12)17-10-7-14(19)18-9-4-6-13(18)15(17)20/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3
InChIKeyYKBMDNINVKCOSX-UHFFFAOYSA-N
XLogP1.37
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione with MolForge

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Related Compounds

3-(2-methylpropyl)-1-(1-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64963218
2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79923579
1,6-bis(1-pyridin-2-ylethyl)-1,6-diazaspiro[4.4]nonane-2,7-dione
CID 19900982
2-(1-phenylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929079
3-ethyl-1-(1-pyridin-2-ylethyl)piperazine-2,5-dione
CID 64963137
2-octan-2-yl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944410
1-(1-pyridin-2-ylethyl)piperazine-2,5-dione
CID 64956136
2-[1-(1,3-thiazol-2-yl)propyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79917965
2-[phenyl(pyridin-2-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 119033774
2-(1-methoxybutan-2-yl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944508
1-(1-pyridin-2-ylpropyl)pyrrolidin-2-one
CID 122232138
[(2S)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolidin-2-yl]methanol
CID 129448824

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 79944693) is 2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is CC(c1ccccn1)N1CCC(=O)N2CCCC2C1=O.
What is the InChIKey of 2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is YKBMDNINVKCOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(12-5-2-3-8-16-12)17-10-7-14(19)18-9-4-6-13(18)15(17)20/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3.
What are the key properties of 2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 273.34 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyridin-2-ylethyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79944693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).