1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate

C29H35N3O7S — CID 68817316

IUPAC1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIInChI=1S/C29H35N3O7S/c1-19-16-20(23-8-6-7-9-25(23)30-19)18-38-21-10-12-22(13-11-21)40(35,36)31-26-14-15-32(17-24(26)27(33)37-5)28(34)39-29(2,3)4/h6-13,16,24,26,31H,14-15,17-18H2,1-5H3
InChIKeyUUAUDGVSWFBXBL-UHFFFAOYSA-N
MW569.68 g/mol
LogP4.20
Rot. Bonds7

About 1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate (PubChem CID 68817316) has the molecular formula C29H35N3O7S and a molecular weight of 569.68 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate
PubChem CID68817316
Molecular FormulaC29H35N3O7S
Molecular Weight569.68 g/mol
Exact Mass569.22
IUPAC Name1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCC1NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIInChI=1S/C29H35N3O7S/c1-19-16-20(23-8-6-7-9-25(23)30-19)18-38-21-10-12-22(13-11-21)40(35,36)31-26-14-15-32(17-24(26)27(33)37-5)28(34)39-29(2,3)4/h6-13,16,24,26,31H,14-15,17-18H2,1-5H3
InChIKeyUUAUDGVSWFBXBL-UHFFFAOYSA-N
XLogP4.20
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate with MolForge

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Related Compounds

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 (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride
CID 68818815
1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
CID 68818825
trans-(1R,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 68819595
(3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide
CID 87586620
(3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid
CID 68817366
(3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
CID 68817241
1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
CID 87586652
tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate
CID 87907553
tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate
CID 87907383
2-tert-butyl-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-1-carboxylic acid
CID 87939421
cis-(1R,2R)-1-fluoro-N-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclopentane-1-carboxamide
CID 86607911

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate (CID 68817316) is 1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CCC1NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate?
The InChIKey is UUAUDGVSWFBXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7S/c1-19-16-20(23-8-6-7-9-25(23)30-19)18-38-21-10-12-22(13-11-21)40(35,36)31-26-14-15-32(17-24(26)27(33)37-5)28(34)39-29(2,3)4/h6-13,16,24,26,31H,14-15,17-18H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate has a molecular weight of 569.68 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 68817316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).