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

C30H35NO7S — CID 146650871

IUPACmethyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2c3ccc(C4CC=CO4)cc3CCC2C2CC2)ccc1OCC1CCOCC1
InChIInChI=1S/C30H35NO7S/c1-35-30(32)25-18-24(8-11-29(25)38-19-20-12-15-36-16-13-20)39(33,34)31-26(21-4-5-21)9-6-22-17-23(7-10-27(22)31)28-3-2-14-37-28/h2,7-8,10-11,14,17-18,20-21,26,28H,3-6,9,12-13,15-16,19H2,1H3
InChIKeyCFMGFBXZLUBVIM-UHFFFAOYSA-N
MW553.68 g/mol
LogP5.17
Rot. Bonds8

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

methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (PubChem CID 146650871) has the molecular formula C30H35NO7S and a molecular weight of 553.68 g/mol. Its IUPAC name is methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
PubChem CID146650871
Molecular FormulaC30H35NO7S
Molecular Weight553.68 g/mol
Exact Mass553.21
IUPAC Namemethyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2c3ccc(C4CC=CO4)cc3CCC2C2CC2)ccc1OCC1CCOCC1
InChIInChI=1S/C30H35NO7S/c1-35-30(32)25-18-24(8-11-29(25)38-19-20-12-15-36-16-13-20)39(33,34)31-26(21-4-5-21)9-6-22-17-23(7-10-27(22)31)28-3-2-14-37-28/h2,7-8,10-11,14,17-18,20-21,26,28H,3-6,9,12-13,15-16,19H2,1H3
InChIKeyCFMGFBXZLUBVIM-UHFFFAOYSA-N
XLogP5.17
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(6-cyclobutyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021958
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
methyl 5-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 142549241
methyl 5-[[6-(1,1-difluoroethyl)-2-ethyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518629
5-[(2-ethyl-6-iodo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011607
methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate
CID 135352785
1-[5-[(2-ethyl-6-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 157462031
methyl 5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzoate
CID 146650879
methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021883
1-[5-[[2-ethyl-6-(2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 160835960
methyl 5-[(6-ethyl-3,3-dimethyl-2,4-dihydroquinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518392
5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-1,7-naphthyridin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoic acid
CID 155011470

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
The IUPAC name of methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate (CID 146650871) is methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate.
What is the SMILES notation for methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
The canonical SMILES for methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is COC(=O)c1cc(S(=O)(=O)N2c3ccc(C4CC=CO4)cc3CCC2C2CC2)ccc1OCC1CCOCC1.
What is the InChIKey of methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
The InChIKey is CFMGFBXZLUBVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7S/c1-35-30(32)25-18-24(8-11-29(25)38-19-20-12-15-36-16-13-20)39(33,34)31-26(21-4-5-21)9-6-22-17-23(7-10-27(22)31)28-3-2-14-37-28/h2,7-8,10-11,14,17-18,20-21,26,28H,3-6,9,12-13,15-16,19H2,1H3.
What are the key properties of methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate?
methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate has a molecular weight of 553.68 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-cyclopropyl-6-(2,3-dihydrofuran-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 146650871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).