dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate

C20H27NO6S — CID 55682152

IUPACdimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC(C)C3CCCCC32)c1
InChIInChI=1S/C20H27NO6S/c1-13-8-9-21(18-7-5-4-6-17(13)18)28(24,25)16-11-14(19(22)26-2)10-15(12-16)20(23)27-3/h10-13,17-18H,4-9H2,1-3H3
InChIKeyLVOYBYRYEGREKC-UHFFFAOYSA-N
MW409.50 g/mol
LogP2.85
Rot. Bonds4

About dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate

dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate (PubChem CID 55682152) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate
PubChem CID55682152
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Namedimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC(C)C3CCCCC32)c1
InChIInChI=1S/C20H27NO6S/c1-13-8-9-21(18-7-5-4-6-17(13)18)28(24,25)16-11-14(19(22)26-2)10-15(12-16)20(23)27-3/h10-13,17-18H,4-9H2,1-3H3
InChIKeyLVOYBYRYEGREKC-UHFFFAOYSA-N
XLogP2.85
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119969379
dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 26545109
dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119980073
5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1H-pyridin-2-one
CID 60958990
1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 45475258
(4R,4aS,8aS)-4-methyl-1-methylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 124790308
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 61355027
methyl 4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-1-methylpyrrole-2-carboxylate
CID 92722770
dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119972049
dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119984455
3-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]propanoic acid
CID 60951160

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate (CID 55682152) is dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC(C)C3CCCCC32)c1.
What is the InChIKey of dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate?
The InChIKey is LVOYBYRYEGREKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-13-8-9-21(18-7-5-4-6-17(13)18)28(24,25)16-11-14(19(22)26-2)10-15(12-16)20(23)27-3/h10-13,17-18H,4-9H2,1-3H3.
What are the key properties of dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate?
dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate has a molecular weight of 409.50 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55682152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).