tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate

C58H87N9O12S2 — CID 158230289

IUPACtert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCCC(CN)C1CCN(c2ccnc3cc(OC)c(OC)cc23)CC1.CCC(CNS(=O)(=O)CC(=O)OC(C)(C)C)C1CCN(c2ccnc3cc(OC)c(OC)cc23)CC1.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1
InChIInChI=1S/C26H39N3O6S.C20H29N3O2.C12H19N3O4S/c1-7-18(16-28-36(31,32)17-25(30)35-26(2,3)4)19-9-12-29(13-10-19)22-8-11-27-21-15-24(34-6)23(33-5)14-20(21)22;1-4-14(13-21)15-6-9-23(10-7-15)18-5-8-22-17-12-20(25-3)19(24-2)11-16(17)18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5/h8,11,14-15,18-19,28H,7,9-10,12-13,16-17H2,1-6H3;5,8,11-12,14-15H,4,6-7,9-10,13,21H2,1-3H3;6-9H,1-5H3
InChIKeyGEHISABGWIRRRH-UHFFFAOYSA-N
MW1166.52 g/mol
LogP6.87
Rot. Bonds19

About tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate

tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 158230289) has the molecular formula C58H87N9O12S2 and a molecular weight of 1166.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound Nametert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID158230289
Molecular FormulaC58H87N9O12S2
Molecular Weight1166.52 g/mol
Exact Mass1165.59
IUPAC Nametert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCCC(CN)C1CCN(c2ccnc3cc(OC)c(OC)cc23)CC1.CCC(CNS(=O)(=O)CC(=O)OC(C)(C)C)C1CCN(c2ccnc3cc(OC)c(OC)cc23)CC1.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1
InChIInChI=1S/C26H39N3O6S.C20H29N3O2.C12H19N3O4S/c1-7-18(16-28-36(31,32)17-25(30)35-26(2,3)4)19-9-12-29(13-10-19)22-8-11-27-21-15-24(34-6)23(33-5)14-20(21)22;1-4-14(13-21)15-6-9-23(10-7-15)18-5-8-22-17-12-20(25-3)19(24-2)11-16(17)18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5/h8,11,14-15,18-19,28H,7,9-10,12-13,16-17H2,1-6H3;5,8,11-12,14-15H,4,6-7,9-10,13,21H2,1-3H3;6-9H,1-5H3
InChIKeyGEHISABGWIRRRH-UHFFFAOYSA-N
XLogP6.87
TPSA253.58 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.52
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate with MolForge

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Related Compounds

tert-butyl N-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]sulfamoyl]carbamate;N-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]cyclopropanamine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;methane
CID 161290943
7-formyl-6-methoxy-4-[4-[1-(sulfamoylamino)butan-2-yl]piperidin-1-yl]quinoline
CID 155137804
tert-butyl N-tert-butyl-N-[2-[1-[7-methoxy-6-(2-methoxyethoxy)quinolin-4-yl]piperidin-4-yl]propylsulfamoyl]carbamate
CID 155618198
N-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl]-2-oxopropane-1-sulfonamide
CID 162190437
1-(6,7-dimethoxyquinolin-4-yl)piperidine-4-carboxylic acid
CID 155125461
butyl N-[[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]sulfamoyl]carbamate
CID 175688776
tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate
CID 155697812
(2S)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]butan-1-amine
CID 155128602
4-[4-[1-[cyclopropyl(sulfamoyl)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline;formic acid
CID 175192737
4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline
CID 155618180
tert-butyl N-[2-[1-(7-methoxyquinolin-4-yl)piperidin-4-yl]propyl]-N-sulfamoylcarbamate
CID 175192711
[1-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]cyclopropyl]methanamine
CID 155125344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 158230289) is tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate is CCC(CN)C1CCN(c2ccnc3cc(OC)c(OC)cc23)CC1.CCC(CNS(=O)(=O)CC(=O)OC(C)(C)C)C1CCN(c2ccnc3cc(OC)c(OC)cc23)CC1.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is GEHISABGWIRRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O6S.C20H29N3O2.C12H19N3O4S/c1-7-18(16-28-36(31,32)17-25(30)35-26(2,3)4)19-9-12-29(13-10-19)22-8-11-27-21-15-24(34-6)23(33-5)14-20(21)22;1-4-14(13-21)15-6-9-23(10-7-15)18-5-8-22-17-12-20(25-3)19(24-2)11-16(17)18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5/h8,11,14-15,18-19,28H,7,9-10,12-13,16-17H2,1-6H3;5,8,11-12,14-15H,4,6-7,9-10,13,21H2,1-3H3;6-9H,1-5H3.
What are the key properties of tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 1166.52 g/mol, XLogP of 6.87, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butylsulfamoyl]acetate;2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]butan-1-amine;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 158230289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).