(2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

C21H20N2O3 — CID 99806611

About (2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

(2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide (PubChem CID 99806611) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide.

Molecular Properties

• Compound Name: (2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• PubChem CID: 99806611
• Molecular Formula: C21H20N2O3
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15
• IUPAC Name: (2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• SMILES: Cc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)[C@H](C)C4)cc1
• InChI: InChI=1S/C21H20N2O3/c1-12-6-8-14(9-7-12)11-22-20(25)17-19(24)16-5-3-4-15-10-13(2)23(18(15)16)21(17)26/h3-9,13,24H,10-11H2,1-2H3,(H,22,25)/t13-/m1/s1
• InChIKey: JGUFXLGWWVDUOJ-CYBMUJFWSA-N
• XLogP: 3.06
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.40
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?

The IUPAC name of (2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide (CID 99806611) is (2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide.

What is the SMILES notation for (2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?

The canonical SMILES for (2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide is Cc1ccc(CNC(=O)c2c(O)c3cccc4c3n(c2=O)[C@H](C)C4)cc1.

What is the InChIKey of (2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?

The InChIKey is JGUFXLGWWVDUOJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-12-6-8-14(9-7-12)11-22-20(25)17-19(24)16-5-3-4-15-10-13(2)23(18(15)16)21(17)26/h3-9,13,24H,10-11H2,1-2H3,(H,22,25)/t13-/m1/s1.

What are the key properties of (2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide?

(2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-9-hydroxy-2-methyl-N-[(4-methylphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide is sourced from PubChem (CID 99806611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).