3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid

C23H22N6O2 — CID 15657972

IUPAC3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1cnccc1C(=O)O
InChIInChI=1S/C23H22N6O2/c1-2-13-29(21-14-24-12-11-20(21)23(30)31)15-16-7-9-17(10-8-16)18-5-3-4-6-19(18)22-25-27-28-26-22/h3-12,14H,2,13,15H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKeyQEKDOMISZBUQIP-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.04
Rot. Bonds8

About 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid

3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid (PubChem CID 15657972) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid
PubChem CID15657972
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1cnccc1C(=O)O
InChIInChI=1S/C23H22N6O2/c1-2-13-29(21-14-24-12-11-20(21)23(30)31)15-16-7-9-17(10-8-16)18-5-3-4-6-19(18)22-25-27-28-26-22/h3-12,14H,2,13,15H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKeyQEKDOMISZBUQIP-UHFFFAOYSA-N
XLogP4.04
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid (CID 15657972) is 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid is CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1cnccc1C(=O)O.
What is the InChIKey of 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid?
The InChIKey is QEKDOMISZBUQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-2-13-29(21-14-24-12-11-20(21)23(30)31)15-16-7-9-17(10-8-16)18-5-3-4-6-19(18)22-25-27-28-26-22/h3-12,14H,2,13,15H2,1H3,(H,30,31)(H,25,26,27,28).
What are the key properties of 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid?
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 15657972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).