[1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid

C39H46N2O10S — CID 72697735

About [1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid

[1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid (PubChem CID 72697735) has the molecular formula C39H46N2O10S and a molecular weight of 734.87 g/mol. Its IUPAC name is [1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid.

Molecular Properties

• Compound Name: [1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid
• PubChem CID: 72697735
• Molecular Formula: C39H46N2O10S
• Molecular Weight: 734.87 g/mol
• Exact Mass: 734.29
• IUPAC Name: [1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid
• SMILES: CC(C)(C)C(=O)OCOC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.CS(=O)(=O)O
• InChI: InChI=1S/C38H42N2O7.CH4O3S/c1-38(2,3)37(43)47-25-46-35(41)30-10-5-4-9-29(30)28-15-13-26(14-16-28)23-39-20-17-27(18-21-39)24-45-36(42)33-31-11-6-7-12-32(31)40-19-8-22-44-34(33)40;1-5(2,3)4/h4-7,9-16,27H,8,17-25H2,1-3H3;1H3,(H,2,3,4)
• InChIKey: LTWRIEPXMDPRBL-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 150.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.87
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid?

The IUPAC name of [1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid (CID 72697735) is [1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid.

What is the SMILES notation for [1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid?

The canonical SMILES for [1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid is CC(C)(C)C(=O)OCOC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.CS(=O)(=O)O.

What is the InChIKey of [1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid?

The InChIKey is LTWRIEPXMDPRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O7.CH4O3S/c1-38(2,3)37(43)47-25-46-35(41)30-10-5-4-9-29(30)28-15-13-26(14-16-28)23-39-20-17-27(18-21-39)24-45-36(42)33-31-11-6-7-12-32(31)40-19-8-22-44-34(33)40;1-5(2,3)4/h4-7,9-16,27H,8,17-25H2,1-3H3;1H3,(H,2,3,4).

What are the key properties of [1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid?

[1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid has a molecular weight of 734.87 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[2-(2,2-dimethylpropanoyloxymethoxycarbonyl)phenyl]phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid is sourced from PubChem (CID 72697735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).