6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid

C18H21N5O3 — CID 138379304

IUPAC6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCN(c3cncc(C(=O)O)n3)CC2)c(C)n1
InChIInChI=1S/C18H21N5O3/c1-12-4-5-14(13(2)20-12)17(24)23-7-3-6-22(8-9-23)16-11-19-10-15(21-16)18(25)26/h4-5,10-11H,3,6-9H2,1-2H3,(H,25,26)
InChIKeyKXCSLMGPPQBGIO-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.54
Rot. Bonds3

About 6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid

6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid (PubChem CID 138379304) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid
PubChem CID138379304
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCCN(c3cncc(C(=O)O)n3)CC2)c(C)n1
InChIInChI=1S/C18H21N5O3/c1-12-4-5-14(13(2)20-12)17(24)23-7-3-6-22(8-9-23)16-11-19-10-15(21-16)18(25)26/h4-5,10-11H,3,6-9H2,1-2H3,(H,25,26)
InChIKeyKXCSLMGPPQBGIO-UHFFFAOYSA-N
XLogP1.54
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid with MolForge

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Related Compounds

azepan-1-yl-(2,6-dimethyl-3-pyridinyl)methanone
CID 60924601
piperidin-1-yl-(6-piperidin-1-ylpyrazin-2-yl)methanone
CID 165345728
(2,6-dimethyl-3-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 71933483
(4-methylpiperazin-1-yl)-[6-(4-propan-2-yl-1,4-diazepan-1-yl)pyrazin-2-yl]methanone
CID 134709347
(6-amino-2-methyl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 134507879
1-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 134711726
(4-aminopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 62829888
(4-bromopiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 80661867
(2,6-dimethyl-3-pyridinyl)-(3-hydroxypiperidin-1-yl)methanone
CID 61060522
(2,6-dimethyl-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 61060891
(2,6-dimethyl-3-pyridinyl)-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 71986149
(6-chloro-2-methyl-3-pyridinyl)-piperidin-1-ylmethanone
CID 168678066

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid (CID 138379304) is 6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid is Cc1ccc(C(=O)N2CCCN(c3cncc(C(=O)O)n3)CC2)c(C)n1.
What is the InChIKey of 6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is KXCSLMGPPQBGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12-4-5-14(13(2)20-12)17(24)23-7-3-6-22(8-9-23)16-11-19-10-15(21-16)18(25)26/h4-5,10-11H,3,6-9H2,1-2H3,(H,25,26).
What are the key properties of 6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid?
6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 355.40 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,6-dimethylpyridine-3-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 138379304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).