6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid

C13H18N2O2 — CID 106903922

IUPAC6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCCCCC2)n1
InChIInChI=1S/C13H18N2O2/c16-13(17)12-7-5-6-11(14-12)10-15-8-3-1-2-4-9-15/h5-7H,1-4,8-10H2,(H,16,17)
InChIKeyCFYKSVAABDSLDX-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.16
Rot. Bonds3

About 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid

6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid (PubChem CID 106903922) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
PubChem CID106903922
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCCCCC2)n1
InChIInChI=1S/C13H18N2O2/c16-13(17)12-7-5-6-11(14-12)10-15-8-3-1-2-4-9-15/h5-7H,1-4,8-10H2,(H,16,17)
InChIKeyCFYKSVAABDSLDX-UHFFFAOYSA-N
XLogP2.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid;dihydrochloride
CID 56773487
6-(piperidin-1-ylmethyl)pyridine-2-carboxamide
CID 66911251
6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904146
6-[[16-[[6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 164597861
6-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyridine-2-carboxylic acid
CID 106904161
6-[(3-carbamoylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106903916
6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904201
6-[[18-[(6-carboxy-2-pyridinyl)methyl]-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaen-5-yl]methyl]pyridine-2-carboxylic acid
CID 166147362
6-[(4-methoxypiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106903971
6-[[3-(methylaminomethyl)piperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 106904012
6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 166721505
6-[[3-(carboxymethyl)-9-[(6-carboxy-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;europium(3+)
CID 155767595

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid (CID 106903922) is 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid?
The InChIKey is CFYKSVAABDSLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-13(17)12-7-5-6-11(14-12)10-15-8-3-1-2-4-9-15/h5-7H,1-4,8-10H2,(H,16,17).
What are the key properties of 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid?
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 106903922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).