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

C37H44N2O8S — CID 72697878

IUPAC[1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid
SMILESCCCCOC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.CS(=O)(=O)O
InChIInChI=1S/C36H40N2O5.CH4O3S/c1-2-3-22-42-35(39)30-10-5-4-9-29(30)28-15-13-26(14-16-28)24-37-20-17-27(18-21-37)25-43-36(40)33-31-11-6-7-12-32(31)38-19-8-23-41-34(33)38;1-5(2,3)4/h4-7,9-16,27H,2-3,8,17-25H2,1H3;1H3,(H,2,3,4)
InChIKeyXQKXXSZEKLHXHR-UHFFFAOYSA-N
MW676.83 g/mol
LogP6.62
Rot. Bonds10

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

[1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid (PubChem CID 72697878) has the molecular formula C37H44N2O8S and a molecular weight of 676.83 g/mol. Its IUPAC name is [1-[[4-(2-butoxycarbonylphenyl)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-butoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid
PubChem CID72697878
Molecular FormulaC37H44N2O8S
Molecular Weight676.83 g/mol
Exact Mass676.28
IUPAC Name[1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid
SMILESCCCCOC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.CS(=O)(=O)O
InChIInChI=1S/C36H40N2O5.CH4O3S/c1-2-3-22-42-35(39)30-10-5-4-9-29(30)28-15-13-26(14-16-28)24-37-20-17-27(18-21-37)25-43-36(40)33-31-11-6-7-12-32(31)38-19-8-23-41-34(33)38;1-5(2,3)4/h4-7,9-16,27H,2-3,8,17-25H2,1H3;1H3,(H,2,3,4)
InChIKeyXQKXXSZEKLHXHR-UHFFFAOYSA-N
XLogP6.62
TPSA124.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(2-butoxycarbonylphenyl)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-butoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid (CID 72697878) is [1-[[4-(2-butoxycarbonylphenyl)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-butoxycarbonylphenyl)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-butoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid is CCCCOC(=O)c1ccccc1-c1ccc(CN2CCC(COC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1.CS(=O)(=O)O.
What is the InChIKey of [1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid?
The InChIKey is XQKXXSZEKLHXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O5.CH4O3S/c1-2-3-22-42-35(39)30-10-5-4-9-29(30)28-15-13-26(14-16-28)24-37-20-17-27(18-21-37)25-43-36(40)33-31-11-6-7-12-32(31)38-19-8-23-41-34(33)38;1-5(2,3)4/h4-7,9-16,27H,2-3,8,17-25H2,1H3;1H3,(H,2,3,4).
What are the key properties of [1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]piperidin-4-yl]methyl 3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxylate;methanesulfonic acid?
[1-[[4-(2-butoxycarbonylphenyl)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 676.83 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(2-butoxycarbonylphenyl)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 72697878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).