tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate

C29H37N3O7S — CID 130273675

IUPACtert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
SMILESCOC(=O)CC1(NS(=O)(=O)c2ccc(OCC3=C4C=CC=CC4N(C)C(C)=C3)cc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H37N3O7S/c1-20-15-21(24-9-7-8-10-25(24)31(20)5)17-38-22-11-13-23(14-12-22)40(35,36)30-29(16-26(33)37-6)18-32(19-29)27(34)39-28(2,3)4/h7-15,25,30H,16-19H2,1-6H3
InChIKeyCSDDXEMTBIGSBU-UHFFFAOYSA-N
MW571.70 g/mol
LogP3.54
Rot. Bonds8

About tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate

tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate (PubChem CID 130273675) has the molecular formula C29H37N3O7S and a molecular weight of 571.70 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
PubChem CID130273675
Molecular FormulaC29H37N3O7S
Molecular Weight571.70 g/mol
Exact Mass571.24
IUPAC Nametert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
SMILESCOC(=O)CC1(NS(=O)(=O)c2ccc(OCC3=C4C=CC=CC4N(C)C(C)=C3)cc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H37N3O7S/c1-20-15-21(24-9-7-8-10-25(24)31(20)5)17-38-22-11-13-23(14-12-22)40(35,36)30-29(16-26(33)37-6)18-32(19-29)27(34)39-28(2,3)4/h7-15,25,30H,16-19H2,1-6H3
InChIKeyCSDDXEMTBIGSBU-UHFFFAOYSA-N
XLogP3.54
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-[[4-[(2,8-dimethylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-(4-methylpiperazine-1-carbonyl)azetidin-3-yl]acetate
CID 130275170
N-hydroxy-2-[1-(2-methoxyacetyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidin-3-yl]acetamide
CID 130274980
2-[1-(cyclopropanecarbonyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]azetidin-3-yl]-N-hydroxyacetamide
CID 130273569
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667
1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate
CID 68817316
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142221
7-O-tert-butyl 2-O-methyl 3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 68818763
tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate
CID 72711054
tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164710501
2-[3-(2-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142226
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate (CID 130273675) is tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate is COC(=O)CC1(NS(=O)(=O)c2ccc(OCC3=C4C=CC=CC4N(C)C(C)=C3)cc2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate?
The InChIKey is CSDDXEMTBIGSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O7S/c1-20-15-21(24-9-7-8-10-25(24)31(20)5)17-38-22-11-13-23(14-12-22)40(35,36)30-29(16-26(33)37-6)18-32(19-29)27(34)39-28(2,3)4/h7-15,25,30H,16-19H2,1-6H3.
What are the key properties of tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate?
tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate has a molecular weight of 571.70 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[(1,2-dimethyl-8aH-quinolin-4-yl)methoxy]phenyl]sulfonylamino]-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate is sourced from PubChem (CID 130273675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).