4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol

C22H28N5O+ — CID 6985812

About 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol

4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol (PubChem CID 6985812) has the molecular formula C22H28N5O+ and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol.

Molecular Properties

• Compound Name: 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
• PubChem CID: 6985812
• Molecular Formula: C22H28N5O+
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.23
• IUPAC Name: 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
• SMILES: CCC(C)(C)n1nnnc1[C@@H](c1ccc(O)cc1)[NH+]1CCc2ccccc2C1
• InChI: InChI=1S/C22H27N5O/c1-4-22(2,3)27-21(23-24-25-27)20(17-9-11-19(28)12-10-17)26-14-13-16-7-5-6-8-18(16)15-26/h5-12,20,28H,4,13-15H2,1-3H3/p+1/t20-/m1/s1
• InChIKey: WCXRWXDCUVGDGX-HXUWFJFHSA-O
• XLogP: 2.25
• TPSA: 68.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.50
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol?

The IUPAC name of 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol (CID 6985812) is 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol.

What is the SMILES notation for 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol?

The canonical SMILES for 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol is CCC(C)(C)n1nnnc1[C@@H](c1ccc(O)cc1)[NH+]1CCc2ccccc2C1.

What is the InChIKey of 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol?

The InChIKey is WCXRWXDCUVGDGX-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H27N5O/c1-4-22(2,3)27-21(23-24-25-27)20(17-9-11-19(28)12-10-17)26-14-13-16-7-5-6-8-18(16)15-26/h5-12,20,28H,4,13-15H2,1-3H3/p+1/t20-/m1/s1.

What are the key properties of 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol?

4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol has a molecular weight of 378.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol is sourced from PubChem (CID 6985812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).