4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid

C16H21N3O4 — CID 119181875

IUPAC4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
SMILESCC(C)C(=O)N1CCCN(C(=O)c2ccnc(C(=O)O)c2)CC1
InChIInChI=1S/C16H21N3O4/c1-11(2)14(20)18-6-3-7-19(9-8-18)15(21)12-4-5-17-13(10-12)16(22)23/h4-5,10-11H,3,6-9H2,1-2H3,(H,22,23)
InChIKeyVURDXBFOPVEYRW-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.11
Rot. Bonds3

About 4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid

4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid (PubChem CID 119181875) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
PubChem CID119181875
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
SMILESCC(C)C(=O)N1CCCN(C(=O)c2ccnc(C(=O)O)c2)CC1
InChIInChI=1S/C16H21N3O4/c1-11(2)14(20)18-6-3-7-19(9-8-18)15(21)12-4-5-17-13(10-12)16(22)23/h4-5,10-11H,3,6-9H2,1-2H3,(H,22,23)
InChIKeyVURDXBFOPVEYRW-UHFFFAOYSA-N
XLogP1.11
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 115730315
4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 102891640
[2-(azepane-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080392
4-(3-methylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 112700608
4-[4-(thiophene-3-carbonyl)piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 119181949
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
4-(3,5-dimethylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 112700611
4-(2,2-dimethylpyrrolidine-1-carbonyl)pyridine-2-carboxylic acid
CID 113263155
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841
4-(3-ethylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 112700662
[2-(4-phenylpiperazine-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080358
4-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyridine-2-carboxylic acid
CID 106316266

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid (CID 119181875) is 4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid is CC(C)C(=O)N1CCCN(C(=O)c2ccnc(C(=O)O)c2)CC1.
What is the InChIKey of 4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid?
The InChIKey is VURDXBFOPVEYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11(2)14(20)18-6-3-7-19(9-8-18)15(21)12-4-5-17-13(10-12)16(22)23/h4-5,10-11H,3,6-9H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid?
4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119181875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).