6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid

C18H25N3O3 — CID 122053696

IUPAC6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCCN(C(=O)CC3CCCC3)CC2)n1
InChIInChI=1S/C18H25N3O3/c22-17(13-14-5-1-2-6-14)21-10-4-9-20(11-12-21)16-8-3-7-15(19-16)18(23)24/h3,7-8,14H,1-2,4-6,9-13H2,(H,23,24)
InChIKeyUGQVQFQFPVCAMF-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.40
Rot. Bonds4

About 6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid

6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid (PubChem CID 122053696) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid
PubChem CID122053696
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCCN(C(=O)CC3CCCC3)CC2)n1
InChIInChI=1S/C18H25N3O3/c22-17(13-14-5-1-2-6-14)21-10-4-9-20(11-12-21)16-8-3-7-15(19-16)18(23)24/h3,7-8,14H,1-2,4-6,9-13H2,(H,23,24)
InChIKeyUGQVQFQFPVCAMF-UHFFFAOYSA-N
XLogP2.40
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(2-cyclopentylacetyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119184625
2-cyclopentyl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343767
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
azepan-1-yl-[6-(azepan-1-yl)-2-pyridinyl]methanone
CID 84573821
6-(4,4-dimethylazepan-1-yl)pyridine-2-carboxylic acid
CID 65283066
6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyridine-2-carboxamide
CID 173079104
(4-phenylpiperazin-1-yl)-(6-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 84573598
2-cyclohexyl-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121053550
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
6-(3-cyclopropylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 122057511
2-cyclopentyl-1-[4-[2-(2,6-dichlorophenyl)acetyl]piperazin-1-yl]ethanone
CID 55567234
2-cyclohexyl-1-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121053451

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid (CID 122053696) is 6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(N2CCCN(C(=O)CC3CCCC3)CC2)n1.
What is the InChIKey of 6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid?
The InChIKey is UGQVQFQFPVCAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-17(13-14-5-1-2-6-14)21-10-4-9-20(11-12-21)16-8-3-7-15(19-16)18(23)24/h3,7-8,14H,1-2,4-6,9-13H2,(H,23,24).
What are the key properties of 6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid?
6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122053696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).