N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide

C31H39NO6 — CID 58749433

About N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide

N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 58749433) has the molecular formula C31H39NO6 and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 58749433
• Molecular Formula: C31H39NO6
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.28
• IUPAC Name: N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide
• SMILES: COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(N(C)C(=O)C3(C)CC4CCC3C4)c1O2
• InChI: InChI=1S/C31H39NO6/c1-17(2)11-24(33)22-9-10-25-26(28(22)36-6)29(34)37-16-20-12-18(3)13-23(27(20)38-25)32(5)30(35)31(4)15-19-7-8-21(31)14-19/h9-10,12-13,17,19,21,24,33H,7-8,11,14-16H2,1-6H3
• InChIKey: DIIYZFJZVWGFRH-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide (CID 58749433) is N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide is COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(N(C)C(=O)C3(C)CC4CCC3C4)c1O2.

What is the InChIKey of N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is DIIYZFJZVWGFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO6/c1-17(2)11-24(33)22-9-10-25-26(28(22)36-6)29(34)37-16-20-12-18(3)13-23(27(20)38-25)32(5)30(35)31(4)15-19-7-8-21(31)14-19/h9-10,12-13,17,19,21,24,33H,7-8,11,14-16H2,1-6H3.

What are the key properties of N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide?

N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 521.65 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-6-yl]-N,2-dimethylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 58749433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).