3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione

C16H21N3O2 — CID 102879830

IUPAC3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione
SMILESCc1cncc(CN2C(=O)C(C3CC3)NC(=O)CC2C)c1
InChIInChI=1S/C16H21N3O2/c1-10-5-12(8-17-7-10)9-19-11(2)6-14(20)18-15(16(19)21)13-3-4-13/h5,7-8,11,13,15H,3-4,6,9H2,1-2H3,(H,18,20)
InChIKeyIPIKZUMGLCEDFU-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.41
Rot. Bonds3

About 3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione

3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione (PubChem CID 102879830) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione
PubChem CID102879830
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione
SMILESCc1cncc(CN2C(=O)C(C3CC3)NC(=O)CC2C)c1
InChIInChI=1S/C16H21N3O2/c1-10-5-12(8-17-7-10)9-19-11(2)6-14(20)18-15(16(19)21)13-3-4-13/h5,7-8,11,13,15H,3-4,6,9H2,1-2H3,(H,18,20)
InChIKeyIPIKZUMGLCEDFU-UHFFFAOYSA-N
XLogP1.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)methyl]-3-cyclopropyl-7-methyl-1,4-diazepane-2,5-dione
CID 64881712
6-cyclopropyl-3-methyl-1-[(5-methyl-3-pyridinyl)methyl]piperazine-2,5-dione
CID 102879726
1-benzyl-3-cyclohexyl-7-methyl-1,4-diazepane-2,5-dione
CID 64883443
3-methyl-1-[(5-methyl-3-pyridinyl)methyl]piperazin-2-one
CID 102878684
3-cyclopropyl-7-methyl-1-propyl-1,4-diazepane-2,5-dione
CID 64882100
3-cyclopropyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64883454
6-tert-butyl-3-methyl-1-[(5-methyl-3-pyridinyl)methyl]piperazine-2,5-dione
CID 102879734
3-cyclopropyl-7-methyl-1-[(5-methyloxolan-2-yl)methyl]-1,4-diazepane-2,5-dione
CID 103142051
3-cyclohexyl-1-(cyclopropylmethyl)-7-methyl-1,4-diazepane-2,5-dione
CID 64883637
1-[(5-methyl-3-pyridinyl)methyl]-3-propylpiperazine-2,5-dione
CID 102879797
3-cyclopropyl-7-methyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64884033
3-cyclopropyl-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64882673

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione (CID 102879830) is 3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione is Cc1cncc(CN2C(=O)C(C3CC3)NC(=O)CC2C)c1.
What is the InChIKey of 3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione?
The InChIKey is IPIKZUMGLCEDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10-5-12(8-17-7-10)9-19-11(2)6-14(20)18-15(16(19)21)13-3-4-13/h5,7-8,11,13,15H,3-4,6,9H2,1-2H3,(H,18,20).
What are the key properties of 3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione?
3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione has a molecular weight of 287.36 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-methyl-1-[(5-methyl-3-pyridinyl)methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 102879830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).