1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid

C26H26N4O2 — CID 85468972

IUPAC1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCn1nnc2c(C(=O)O)cc(-c3ccc(-c4cccc(CN5CCCCC5)c4)cc3)cc21
InChIInChI=1S/C26H26N4O2/c1-29-24-16-22(15-23(26(31)32)25(24)27-28-29)20-10-8-19(9-11-20)21-7-5-6-18(14-21)17-30-12-3-2-4-13-30/h5-11,14-16H,2-4,12-13,17H2,1H3,(H,31,32)
InChIKeyFXLKMCSLLXGKSE-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.99
Rot. Bonds5

About 1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid

1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (PubChem CID 85468972) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
PubChem CID85468972
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCn1nnc2c(C(=O)O)cc(-c3ccc(-c4cccc(CN5CCCCC5)c4)cc3)cc21
InChIInChI=1S/C26H26N4O2/c1-29-24-16-22(15-23(26(31)32)25(24)27-28-29)20-10-8-19(9-11-20)21-7-5-6-18(14-21)17-30-12-3-2-4-13-30/h5-11,14-16H,2-4,12-13,17H2,1H3,(H,31,32)
InChIKeyFXLKMCSLLXGKSE-UHFFFAOYSA-N
XLogP4.99
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (CID 85468972) is 1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is Cn1nnc2c(C(=O)O)cc(-c3ccc(-c4cccc(CN5CCCCC5)c4)cc3)cc21.
What is the InChIKey of 1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The InChIKey is FXLKMCSLLXGKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-29-24-16-22(15-23(26(31)32)25(24)27-28-29)20-10-8-19(9-11-20)21-7-5-6-18(14-21)17-30-12-3-2-4-13-30/h5-11,14-16H,2-4,12-13,17H2,1H3,(H,31,32).
What are the key properties of 1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid has a molecular weight of 426.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[3-(piperidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 85468972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).