methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

C29H37NO6S — CID 155021958

About methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate

methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (PubChem CID 155021958) has the molecular formula C29H37NO6S and a molecular weight of 527.68 g/mol. Its IUPAC name is methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

• Compound Name: methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
• PubChem CID: 155021958
• Molecular Formula: C29H37NO6S
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.23
• IUPAC Name: methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
• SMILES: CCC1CCc2cc(C3CCC3)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)OC)c1
• InChI: InChI=1S/C29H37NO6S/c1-3-24-9-7-23-17-22(21-5-4-6-21)8-11-27(23)30(24)37(32,33)25-10-12-28(26(18-25)29(31)34-2)36-19-20-13-15-35-16-14-20/h8,10-12,17-18,20-21,24H,3-7,9,13-16,19H2,1-2H3
• InChIKey: SSDLETDKVDISDX-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

The IUPAC name of methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (CID 155021958) is methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

What is the SMILES notation for methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

The canonical SMILES for methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is CCC1CCc2cc(C3CCC3)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(=O)OC)c1.

What is the InChIKey of methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

The InChIKey is SSDLETDKVDISDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO6S/c1-3-24-9-7-23-17-22(21-5-4-6-21)8-11-27(23)30(24)37(32,33)25-10-12-28(26(18-25)29(31)34-2)36-19-20-13-15-35-16-14-20/h8,10-12,17-18,20-21,24H,3-7,9,13-16,19H2,1-2H3.

What are the key properties of methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?

methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate has a molecular weight of 527.68 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 155021958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).