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

C33H36N2O8S — CID 72697443

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

2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]benzoic acid;methanesulfonic acid (PubChem CID 72697443) has the molecular formula C33H36N2O8S and a molecular weight of 620.72 g/mol. Its IUPAC name is 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]benzoic acid;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]benzoic acid;methanesulfonic acid
• PubChem CID: 72697443
• Molecular Formula: C33H36N2O8S
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.22
• IUPAC Name: 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]benzoic acid;methanesulfonic acid
• SMILES: CS(=O)(=O)O.O=C(O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1
• InChI: InChI=1S/C32H32N2O5.CH4O3S/c35-31(36)26-7-2-1-6-25(26)24-12-10-22(11-13-24)20-33-17-14-23(15-18-33)21-39-32(37)29-27-8-3-4-9-28(27)34-16-5-19-38-30(29)34;1-5(2,3)4/h1-4,6-13,23H,5,14-21H2,(H,35,36);1H3,(H,2,3,4)
• InChIKey: JHPRTZIJFXCEMC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 135.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]benzoic acid;methanesulfonic acid (CID 72697443) is 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]benzoic acid;methanesulfonic acid.

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

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

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

The InChIKey is JHPRTZIJFXCEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O5.CH4O3S/c35-31(36)26-7-2-1-6-25(26)24-12-10-22(11-13-24)20-33-17-14-23(15-18-33)21-39-32(37)29-27-8-3-4-9-28(27)34-16-5-19-38-30(29)34;1-5(2,3)4/h1-4,6-13,23H,5,14-21H2,(H,35,36);1H3,(H,2,3,4).

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

2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]benzoic acid;methanesulfonic acid has a molecular weight of 620.72 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyloxymethyl)piperidin-1-yl]methyl]phenyl]benzoic acid;methanesulfonic acid is sourced from PubChem (CID 72697443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).