methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate

C51H56N4O11S2 — CID 160833720

IUPACmethyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CN(C(=O)C(C)(C)C)C1.COC(=O)C1(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CNC1
InChIInChI=1S/C28H32N2O6S.C23H24N2O5S/c1-19-14-20(23-8-6-7-9-24(23)29-19)15-36-21-10-12-22(13-11-21)37(33,34)18-28(26(32)35-5)16-30(17-28)25(31)27(2,3)4;1-16-11-17(20-5-3-4-6-21(20)25-16)12-30-18-7-9-19(10-8-18)31(27,28)15-23(13-24-14-23)22(26)29-2/h6-14H,15-18H2,1-5H3;3-11,24H,12-15H2,1-2H3
InChIKeySHDHMOYFOXHKPW-UHFFFAOYSA-N
MW965.16 g/mol
LogP6.60
Rot. Bonds14

About methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate

methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate (PubChem CID 160833720) has the molecular formula C51H56N4O11S2 and a molecular weight of 965.16 g/mol. Its IUPAC name is methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate
PubChem CID160833720
Molecular FormulaC51H56N4O11S2
Molecular Weight965.16 g/mol
Exact Mass964.34
IUPAC Namemethyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CN(C(=O)C(C)(C)C)C1.COC(=O)C1(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CNC1
InChIInChI=1S/C28H32N2O6S.C23H24N2O5S/c1-19-14-20(23-8-6-7-9-24(23)29-19)15-36-21-10-12-22(13-11-21)37(33,34)18-28(26(32)35-5)16-30(17-28)25(31)27(2,3)4;1-16-11-17(20-5-3-4-6-21(20)25-16)12-30-18-7-9-19(10-8-18)31(27,28)15-23(13-24-14-23)22(26)29-2/h6-14H,15-18H2,1-5H3;3-11,24H,12-15H2,1-2H3
InChIKeySHDHMOYFOXHKPW-UHFFFAOYSA-N
XLogP6.60
TPSA197.46 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.16
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate with MolForge

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Related Compounds

1-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidin-3-yl]-3-hydroxypropan-2-one
CID 161030660
N-[1-[2-(dimethylamino)-2-methylpropanoyl]-3-(2-oxoethyl)azetidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzenesulfonamide
CID 130283002
methyl 3-[2-(hydroxyamino)-2-oxoethyl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidine-1-carboxylate
CID 130273576
N-[2-(2,2-dimethylpropanoyl)-6,8,10-trioxo-2,7,9-triazaspiro[4.5]decan-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10311947
N-hydroxy-2-[3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]-1-propan-2-ylpiperidin-3-yl]acetamide
CID 10186544
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,4-dicarboxylic acid
CID 90956386
(3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide
CID 86607899
N-hydroxy-2-[1-(2-methoxyacetyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidin-3-yl]acetamide
CID 130274980
1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
CID 68818825
9-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-1-carboxylic acid
CID 91102325
cis-(1S,2R)-2-methoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 24800832

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate (CID 160833720) is methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate is COC(=O)C1(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CN(C(=O)C(C)(C)C)C1.COC(=O)C1(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CNC1.
What is the InChIKey of methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate?
The InChIKey is SHDHMOYFOXHKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S.C23H24N2O5S/c1-19-14-20(23-8-6-7-9-24(23)29-19)15-36-21-10-12-22(13-11-21)37(33,34)18-28(26(32)35-5)16-30(17-28)25(31)27(2,3)4;1-16-11-17(20-5-3-4-6-21(20)25-16)12-30-18-7-9-19(10-8-18)31(27,28)15-23(13-24-14-23)22(26)29-2/h6-14H,15-18H2,1-5H3;3-11,24H,12-15H2,1-2H3.
What are the key properties of methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate?
methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate has a molecular weight of 965.16 g/mol, XLogP of 6.60, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-dimethylpropanoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate;methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylmethyl]azetidine-3-carboxylate is sourced from PubChem (CID 160833720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).