6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid

C17H26N2O2 — CID 106904201

IUPAC6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)C1CCCN(Cc2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)13-6-5-10-19(11-9-13)12-14-7-4-8-15(18-14)16(20)21/h4,7-8,13H,5-6,9-12H2,1-3H3,(H,20,21)
InChIKeyUCKBJHIFMNDLPF-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.43
Rot. Bonds3

About 6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid

6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid (PubChem CID 106904201) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid
PubChem CID106904201
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)C1CCCN(Cc2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)13-6-5-10-19(11-9-13)12-14-7-4-8-15(18-14)16(20)21/h4,7-8,13H,5-6,9-12H2,1-3H3,(H,20,21)
InChIKeyUCKBJHIFMNDLPF-UHFFFAOYSA-N
XLogP3.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid (CID 106904201) is 6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid is CC(C)(C)C1CCCN(Cc2cccc(C(=O)O)n2)CC1.
What is the InChIKey of 6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid?
The InChIKey is UCKBJHIFMNDLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,3)13-6-5-10-19(11-9-13)12-14-7-4-8-15(18-14)16(20)21/h4,7-8,13H,5-6,9-12H2,1-3H3,(H,20,21).
What are the key properties of 6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid?
6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid has a molecular weight of 290.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106904201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).