1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane

C137H195BrN18O18Sn — CID 163844129

IUPAC1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane
SMILESC.C.C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc2c1.CC(=O)c1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc2c1.CC(=O)c1ccc2c(N)nccc2c1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(Br)ccc12.CC(c1ccc2c(N)nccc2c1)N(C)C#N.CNC(C)c1ccc2c(N)nccc2c1.CNC(C)c1ccc2c(NC(=O)OC(C)(C)C)nccc2c1
InChIInChI=1S/C23H30N2O5.C21H26N2O5.C19H23BrN2O4.C17H23N3O2.C13H14N4.C12H15N3.C11H10N2O.C4H7O.3C4H9.5CH4.Sn/c1-9-28-15(2)16-10-11-18-17(14-16)12-13-24-19(18)25(20(26)29-22(3,4)5)21(27)30-23(6,7)8;1-13(24)14-8-9-16-15(12-14)10-11-22-17(16)23(18(25)27-20(2,3)4)19(26)28-21(5,6)7;1-18(2,3)25-16(23)22(17(24)26-19(4,5)6)15-14-8-7-13(20)11-12(14)9-10-21-15;1-11(18-5)12-6-7-14-13(10-12)8-9-19-15(14)20-16(21)22-17(2,3)4;1-9(17(2)8-14)10-3-4-12-11(7-10)5-6-16-13(12)15;1-8(14-2)9-3-4-11-10(7-9)5-6-15-12(11)13;1-7(14)8-2-3-10-9(6-8)4-5-13-11(10)12;1-3-5-4-2;3*1-3-4-2;;;;;;/h10-14H,2,9H2,1,3-8H3;8-12H,1-7H3;7-11H,1-6H3;6-11,18H,1-5H3,(H,19,20,21);3-7,9H,1-2H3,(H2,15,16);3-8,14H,1-2H3,(H2,13,15);2-6H,1H3,(H2,12,13);1,4H2,2H3;3*1,3-4H2,2H3;5*1H4;
InChIKeyOOPVNJHXCKMEOT-UHFFFAOYSA-N
MW2580.79 g/mol
LogP36.08
Rot. Bonds27

About 1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane

1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane (PubChem CID 163844129) has the molecular formula C137H195BrN18O18Sn and a molecular weight of 2580.79 g/mol. Its IUPAC name is 1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane.

Molecular Properties

Compound Name1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane
PubChem CID163844129
Molecular FormulaC137H195BrN18O18Sn
Molecular Weight2580.79 g/mol
Exact Mass2579.31
IUPAC Name1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane
SMILESC.C.C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc2c1.CC(=O)c1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc2c1.CC(=O)c1ccc2c(N)nccc2c1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(Br)ccc12.CC(c1ccc2c(N)nccc2c1)N(C)C#N.CNC(C)c1ccc2c(N)nccc2c1.CNC(C)c1ccc2c(NC(=O)OC(C)(C)C)nccc2c1
InChIInChI=1S/C23H30N2O5.C21H26N2O5.C19H23BrN2O4.C17H23N3O2.C13H14N4.C12H15N3.C11H10N2O.C4H7O.3C4H9.5CH4.Sn/c1-9-28-15(2)16-10-11-18-17(14-16)12-13-24-19(18)25(20(26)29-22(3,4)5)21(27)30-23(6,7)8;1-13(24)14-8-9-16-15(12-14)10-11-22-17(16)23(18(25)27-20(2,3)4)19(26)28-21(5,6)7;1-18(2,3)25-16(23)22(17(24)26-19(4,5)6)15-14-8-7-13(20)11-12(14)9-10-21-15;1-11(18-5)12-6-7-14-13(10-12)8-9-19-15(14)20-16(21)22-17(2,3)4;1-9(17(2)8-14)10-3-4-12-11(7-10)5-6-16-13(12)15;1-8(14-2)9-3-4-11-10(7-9)5-6-15-12(11)13;1-7(14)8-2-3-10-9(6-8)4-5-13-11(10)12;1-3-5-4-2;3*1-3-4-2;;;;;;/h10-14H,2,9H2,1,3-8H3;8-12H,1-7H3;7-11H,1-6H3;6-11,18H,1-5H3,(H,19,20,21);3-7,9H,1-2H3,(H2,15,16);3-8,14H,1-2H3,(H2,13,15);2-6H,1H3,(H2,12,13);1,4H2,2H3;3*1,3-4H2,2H3;5*1H4;
InChIKeyOOPVNJHXCKMEOT-UHFFFAOYSA-N
XLogP36.08
TPSA477.83 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds27
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002580.79
LogP ≤ 536.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze 1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane?
The IUPAC name of 1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane (CID 163844129) is 1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane.
What is the SMILES notation for 1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane?
The canonical SMILES for 1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane is C.C.C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc2c1.CC(=O)c1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc2c1.CC(=O)c1ccc2c(N)nccc2c1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(Br)ccc12.CC(c1ccc2c(N)nccc2c1)N(C)C#N.CNC(C)c1ccc2c(N)nccc2c1.CNC(C)c1ccc2c(NC(=O)OC(C)(C)C)nccc2c1.
What is the InChIKey of 1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane?
The InChIKey is OOPVNJHXCKMEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5.C21H26N2O5.C19H23BrN2O4.C17H23N3O2.C13H14N4.C12H15N3.C11H10N2O.C4H7O.3C4H9.5CH4.Sn/c1-9-28-15(2)16-10-11-18-17(14-16)12-13-24-19(18)25(20(26)29-22(3,4)5)21(27)30-23(6,7)8;1-13(24)14-8-9-16-15(12-14)10-11-22-17(16)23(18(25)27-20(2,3)4)19(26)28-21(5,6)7;1-18(2,3)25-16(23)22(17(24)26-19(4,5)6)15-14-8-7-13(20)11-12(14)9-10-21-15;1-11(18-5)12-6-7-14-13(10-12)8-9-19-15(14)20-16(21)22-17(2,3)4;1-9(17(2)8-14)10-3-4-12-11(7-10)5-6-16-13(12)15;1-8(14-2)9-3-4-11-10(7-9)5-6-15-12(11)13;1-7(14)8-2-3-10-9(6-8)4-5-13-11(10)12;1-3-5-4-2;3*1-3-4-2;;;;;;/h10-14H,2,9H2,1,3-8H3;8-12H,1-7H3;7-11H,1-6H3;6-11,18H,1-5H3,(H,19,20,21);3-7,9H,1-2H3,(H2,15,16);3-8,14H,1-2H3,(H2,13,15);2-6H,1H3,(H2,12,13);1,4H2,2H3;3*1,3-4H2,2H3;5*1H4;.
What are the key properties of 1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane?
1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane has a molecular weight of 2580.79 g/mol, XLogP of 36.08, 27 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoisoquinolin-6-yl)ethanone;1-(1-aminoisoquinolin-6-yl)ethyl-methylcyanamide;tert-butyl N-(6-acetylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-(1-ethoxyethenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[1-(methylamino)ethyl]isoquinolin-1-yl]carbamate;methane;6-[1-(methylamino)ethyl]isoquinolin-1-amine;tributyl(1-ethoxyethenyl)stannane is sourced from PubChem (CID 163844129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).