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

C62H94N10O12S2 — CID 161290943

IUPACtert-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
SMILESC.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1.COc1cc2nccc(N3CCC(C(C)CN(C4CC4)S(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1OC.COc1cc2nccc(N3CCC(C(C)CNC4CC4)CC3)c2cc1OC
InChIInChI=1S/C27H40N4O6S.C22H31N3O2.C12H19N3O4S.CH4/c1-18(17-31(20-7-8-20)38(33,34)29-26(32)37-27(2,3)4)19-10-13-30(14-11-19)23-9-12-28-22-16-25(36-6)24(35-5)15-21(22)23;1-15(14-24-17-4-5-17)16-7-10-25(11-8-16)20-6-9-23-19-13-22(27-3)21(26-2)12-18(19)20;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h9,12,15-16,18-20H,7-8,10-11,13-14,17H2,1-6H3,(H,29,32);6,9,12-13,15-17,24H,4-5,7-8,10-11,14H2,1-3H3;6-9H,1-5H3;1H4
InChIKeyVGIIXDJZOIKHIQ-UHFFFAOYSA-N
MW1235.63 g/mol
LogP8.50
Rot. Bonds19

About 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

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 (PubChem CID 161290943) has the molecular formula C62H94N10O12S2 and a molecular weight of 1235.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161290943
Molecular FormulaC62H94N10O12S2
Molecular Weight1235.63 g/mol
Exact Mass1234.65
IUPAC Nametert-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
SMILESC.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1.COc1cc2nccc(N3CCC(C(C)CN(C4CC4)S(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1OC.COc1cc2nccc(N3CCC(C(C)CNC4CC4)CC3)c2cc1OC
InChIInChI=1S/C27H40N4O6S.C22H31N3O2.C12H19N3O4S.CH4/c1-18(17-31(20-7-8-20)38(33,34)29-26(32)37-27(2,3)4)19-10-13-30(14-11-19)23-9-12-28-22-16-25(36-6)24(35-5)15-21(22)23;1-15(14-24-17-4-5-17)16-7-10-25(11-8-16)20-6-9-23-19-13-22(27-3)21(26-2)12-18(19)20;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h9,12,15-16,18-20H,7-8,10-11,13-14,17H2,1-6H3,(H,29,32);6,9,12-13,15-17,24H,4-5,7-8,10-11,14H2,1-3H3;6-9H,1-5H3;1H4
InChIKeyVGIIXDJZOIKHIQ-UHFFFAOYSA-N
XLogP8.50
TPSA242.83 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.63
LogP ≤ 58.50
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 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 with MolForge

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Related Compounds

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
4-[4-[1-[cyclopropyl(sulfamoyl)amino]propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline;formic acid
CID 175192737
tert-butyl N-tert-butyl-N-[2-[1-[7-methoxy-6-(2-methoxyethoxy)quinolin-4-yl]piperidin-4-yl]propylsulfamoyl]carbamate
CID 155618198
4-[4-[1-(2-cyclopropyl-2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]-6,7-dimethoxyquinoline
CID 155618180
S-[cyclopropyl-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]amino]thiohydroxylamine
CID 155697816
tert-butyl N-[2-[1-(7-methoxyquinolin-4-yl)piperidin-4-yl]propyl]-N-sulfamoylcarbamate
CID 175192711
butyl N-[[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]sulfamoyl]carbamate
CID 175688776
formic acid;6-(2-hydroxyethoxy)-7-methoxy-4-[4-[1-(2-sulfinatohydrazinyl)propan-2-yl]piperidin-1-yl]quinoline
CID 155125408
1-(6,7-dimethoxyquinolin-4-yl)piperidine-4-carboxylic acid
CID 155125461
1-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]propyl]cyclopropan-1-amine
CID 175689164
N-[2-[1-(6,7-dimethoxyquinolin-4-yl)piperidin-4-yl]ethyl]-2-oxopropane-1-sulfonamide
CID 162190437
tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate
CID 155697812

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1.COc1cc2nccc(N3CCC(C(C)CN(C4CC4)S(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1OC.COc1cc2nccc(N3CCC(C(C)CNC4CC4)CC3)c2cc1OC.
What is the InChIKey of 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?
The InChIKey is VGIIXDJZOIKHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O6S.C22H31N3O2.C12H19N3O4S.CH4/c1-18(17-31(20-7-8-20)38(33,34)29-26(32)37-27(2,3)4)19-10-13-30(14-11-19)23-9-12-28-22-16-25(36-6)24(35-5)15-21(22)23;1-15(14-24-17-4-5-17)16-7-10-25(11-8-16)20-6-9-23-19-13-22(27-3)21(26-2)12-18(19)20;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h9,12,15-16,18-20H,7-8,10-11,13-14,17H2,1-6H3,(H,29,32);6,9,12-13,15-17,24H,4-5,7-8,10-11,14H2,1-3H3;6-9H,1-5H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 1235.63 g/mol, XLogP of 8.50, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161290943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).