11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H32N2O3 — CID 165366838

About 11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 165366838) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 165366838
• Molecular Formula: C24H32N2O3
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.24
• IUPAC Name: 11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cc1ccc(C(C)C)c(OCC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C24H32N2O3/c1-16(2)21-8-7-17(3)9-23(21)29-15-20(27)14-25-11-18-10-19(13-25)22-5-4-6-24(28)26(22)12-18/h4-9,16,18-20,27H,10-15H2,1-3H3
• InChIKey: HLKJKHOUXSNPAR-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 54.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 165366838) is 11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1ccc(C(C)C)c(OCC(O)CN2CC3CC(C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of 11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is HLKJKHOUXSNPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-16(2)21-8-7-17(3)9-23(21)29-15-20(27)14-25-11-18-10-19(13-25)22-5-4-6-24(28)26(22)12-18/h4-9,16,18-20,27H,10-15H2,1-3H3.

What are the key properties of 11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 396.53 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 165366838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).