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

C34H38N2O8S — CID 73352589

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

methanesulfonic acid;[1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate (PubChem CID 73352589) has the molecular formula C34H38N2O8S and a molecular weight of 634.75 g/mol. Its IUPAC name is methanesulfonic acid;[1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate.

Molecular Properties

• Compound Name: methanesulfonic acid;[1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate
• PubChem CID: 73352589
• Molecular Formula: C34H38N2O8S
• Molecular Weight: 634.75 g/mol
• Exact Mass: 634.23
• IUPAC Name: methanesulfonic acid;[1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate
• SMILES: COC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.CS(=O)(=O)O
• InChI: InChI=1S/C33H34N2O5.CH4O3S/c1-38-32(36)27-8-3-2-7-26(27)25-13-11-23(12-14-25)21-34-18-15-24(16-19-34)22-40-33(37)30-28-9-4-5-10-29(28)35-17-6-20-39-31(30)35;1-5(2,3)4/h2-5,7-14,24H,6,15-22H2,1H3;1H3,(H,2,3,4)
• InChIKey: VIUCIGMTDYRZPT-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 124.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.75
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methanesulfonic acid;[1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate (CID 73352589) is methanesulfonic acid;[1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate.

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

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

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

The InChIKey is VIUCIGMTDYRZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5.CH4O3S/c1-38-32(36)27-8-3-2-7-26(27)25-13-11-23(12-14-25)21-34-18-15-24(16-19-34)22-40-33(37)30-28-9-4-5-10-29(28)35-17-6-20-39-31(30)35;1-5(2,3)4/h2-5,7-14,24H,6,15-22H2,1H3;1H3,(H,2,3,4).

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

methanesulfonic acid;[1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate has a molecular weight of 634.75 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;[1-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate is sourced from PubChem (CID 73352589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).