6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid

C16H24N2O2 — CID 81243834

IUPAC6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid
SMILESCc1cc(N2CCCC(C(C)C)CC2)c(C(=O)O)cn1
InChIInChI=1S/C16H24N2O2/c1-11(2)13-5-4-7-18(8-6-13)15-9-12(3)17-10-14(15)16(19)20/h9-11,13H,4-8H2,1-3H3,(H,19,20)
InChIKeyLAKDVQJDDBNEFL-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.35
Rot. Bonds3

About 6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid

6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid (PubChem CID 81243834) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid
PubChem CID81243834
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid
SMILESCc1cc(N2CCCC(C(C)C)CC2)c(C(=O)O)cn1
InChIInChI=1S/C16H24N2O2/c1-11(2)13-5-4-7-18(8-6-13)15-9-12(3)17-10-14(15)16(19)20/h9-11,13H,4-8H2,1-3H3,(H,19,20)
InChIKeyLAKDVQJDDBNEFL-UHFFFAOYSA-N
XLogP3.35
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid (CID 81243834) is 6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid is Cc1cc(N2CCCC(C(C)C)CC2)c(C(=O)O)cn1.
What is the InChIKey of 6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid?
The InChIKey is LAKDVQJDDBNEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11(2)13-5-4-7-18(8-6-13)15-9-12(3)17-10-14(15)16(19)20/h9-11,13H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid?
6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid has a molecular weight of 276.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 81243834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).