2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid

C15H21N3O3 — CID 60702083

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCC(=O)N1CCCN(c2nc(C)cc(C)c2C(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c1-10-9-11(2)16-14(13(10)15(20)21)18-6-4-5-17(7-8-18)12(3)19/h9H,4-8H2,1-3H3,(H,20,21)
InChIKeyVYUQSAYAHCLHFF-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.46
Rot. Bonds2

About 2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid

2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 60702083) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID60702083
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCC(=O)N1CCCN(c2nc(C)cc(C)c2C(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c1-10-9-11(2)16-14(13(10)15(20)21)18-6-4-5-17(7-8-18)12(3)19/h9H,4-8H2,1-3H3,(H,20,21)
InChIKeyVYUQSAYAHCLHFF-UHFFFAOYSA-N
XLogP1.46
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid (CID 60702083) is 2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid is CC(=O)N1CCCN(c2nc(C)cc(C)c2C(=O)O)CC1.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is VYUQSAYAHCLHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-9-11(2)16-14(13(10)15(20)21)18-6-4-5-17(7-8-18)12(3)19/h9H,4-8H2,1-3H3,(H,20,21).
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid?
2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 60702083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).