3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione

C15H21N3O2 — CID 107587031

IUPAC3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
SMILESCc1cncc(N2CCC(=O)NC(CC(C)C)C2=O)c1
InChIInChI=1S/C15H21N3O2/c1-10(2)6-13-15(20)18(5-4-14(19)17-13)12-7-11(3)8-16-9-12/h7-10,13H,4-6H2,1-3H3,(H,17,19)
InChIKeyRWHGBQWURKWLOR-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.66
Rot. Bonds3

About 3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione

3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione (PubChem CID 107587031) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
PubChem CID107587031
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione
SMILESCc1cncc(N2CCC(=O)NC(CC(C)C)C2=O)c1
InChIInChI=1S/C15H21N3O2/c1-10(2)6-13-15(20)18(5-4-14(19)17-13)12-7-11(3)8-16-9-12/h7-10,13H,4-6H2,1-3H3,(H,17,19)
InChIKeyRWHGBQWURKWLOR-UHFFFAOYSA-N
XLogP1.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64961189
1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64957836
1-(3-iodophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64962688
1-(5-methyl-3-pyridinyl)-3-propylpiperazine-2,5-dione
CID 107587022
1-(3-bromo-2-methylphenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 107640177
2-(5-methyl-3-pyridinyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 107587003
3-bromo-1-(5-methyl-3-pyridinyl)piperidin-2-one
CID 107586843
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64967873
1-(2-methylbutan-2-yl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64958124
1-cyclohexyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64958879
3-(2-methylpropyl)-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,4-diazepane-2,5-dione
CID 79361963
3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione
CID 64972970

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione (CID 107587031) is 3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione is Cc1cncc(N2CCC(=O)NC(CC(C)C)C2=O)c1.
What is the InChIKey of 3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione?
The InChIKey is RWHGBQWURKWLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10(2)6-13-15(20)18(5-4-14(19)17-13)12-7-11(3)8-16-9-12/h7-10,13H,4-6H2,1-3H3,(H,17,19).
What are the key properties of 3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione?
3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione has a molecular weight of 275.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(5-methyl-3-pyridinyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107587031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).