(1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate

C104H112Br3ClN20O13 — CID 163703254

IUPAC(1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(Br)ccc12.CN.CN(C#N)Cc1ccc2c(N)nccc2c1.CNC(=O)c1ccc2c(N)nccc2c1.CNCc1ccc2c(N)nccc2c1.COC(=O)c1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc2c1.COC(=O)c1ccc2c(N)nccc2c1.Clc1nccc2cc(Br)ccc12.Nc1nccc2cc(Br)ccc12
InChIInChI=1S/C21H26N2O6.C19H23BrN2O4.C12H12N4.C11H11N3O.C11H13N3.C11H10N2O2.C9H5BrClN.C9H7BrN2.CH5N/c1-20(2,3)28-18(25)23(19(26)29-21(4,5)6)16-15-9-8-14(17(24)27-7)12-13(15)10-11-22-16;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;1-16(8-13)7-9-2-3-11-10(6-9)4-5-15-12(11)14;1-13-11(15)8-2-3-9-7(6-8)4-5-14-10(9)12;1-13-7-8-2-3-10-9(6-8)4-5-14-11(10)12;1-15-11(14)8-2-3-9-7(6-8)4-5-13-10(9)12;2*10-7-1-2-8-6(5-7)3-4-12-9(8)11;1-2/h8-12H,1-7H3;7-11H,1-6H3;2-6H,7H2,1H3,(H2,14,15);2-6H,1H3,(H2,12,14)(H,13,15);2-6,13H,7H2,1H3,(H2,12,14);2-6H,1H3,(H2,12,13);1-5H;1-5H,(H2,11,12);2H2,1H3
InChIKeyKCVWJHLFLHSCOT-UHFFFAOYSA-N
MW2125.33 g/mol
LogP22.22
Rot. Bonds9

About (1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate

(1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate (PubChem CID 163703254) has the molecular formula C104H112Br3ClN20O13 and a molecular weight of 2125.33 g/mol. Its IUPAC name is (1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate.

Molecular Properties

Compound Name(1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate
PubChem CID163703254
Molecular FormulaC104H112Br3ClN20O13
Molecular Weight2125.33 g/mol
Exact Mass2120.60
IUPAC Name(1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(Br)ccc12.CN.CN(C#N)Cc1ccc2c(N)nccc2c1.CNC(=O)c1ccc2c(N)nccc2c1.CNCc1ccc2c(N)nccc2c1.COC(=O)c1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc2c1.COC(=O)c1ccc2c(N)nccc2c1.Clc1nccc2cc(Br)ccc12.Nc1nccc2cc(Br)ccc12
InChIInChI=1S/C21H26N2O6.C19H23BrN2O4.C12H12N4.C11H11N3O.C11H13N3.C11H10N2O2.C9H5BrClN.C9H7BrN2.CH5N/c1-20(2,3)28-18(25)23(19(26)29-21(4,5)6)16-15-9-8-14(17(24)27-7)12-13(15)10-11-22-16;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;1-16(8-13)7-9-2-3-11-10(6-9)4-5-15-12(11)14;1-13-11(15)8-2-3-9-7(6-8)4-5-14-10(9)12;1-13-7-8-2-3-10-9(6-8)4-5-14-11(10)12;1-15-11(14)8-2-3-9-7(6-8)4-5-13-10(9)12;2*10-7-1-2-8-6(5-7)3-4-12-9(8)11;1-2/h8-12H,1-7H3;7-11H,1-6H3;2-6H,7H2,1H3,(H2,14,15);2-6H,1H3,(H2,12,14)(H,13,15);2-6,13H,7H2,1H3,(H2,12,14);2-6H,1H3,(H2,12,13);1-5H;1-5H,(H2,11,12);2H2,1H3
InChIKeyKCVWJHLFLHSCOT-UHFFFAOYSA-N
XLogP22.22
TPSA491.68 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds9
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002125.33
LogP ≤ 522.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze (1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate?
The IUPAC name of (1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate (CID 163703254) is (1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate.
What is the SMILES notation for (1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate?
The canonical SMILES for (1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(Br)ccc12.CN.CN(C#N)Cc1ccc2c(N)nccc2c1.CNC(=O)c1ccc2c(N)nccc2c1.CNCc1ccc2c(N)nccc2c1.COC(=O)c1ccc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nccc2c1.COC(=O)c1ccc2c(N)nccc2c1.Clc1nccc2cc(Br)ccc12.Nc1nccc2cc(Br)ccc12.
What is the InChIKey of (1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate?
The InChIKey is KCVWJHLFLHSCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6.C19H23BrN2O4.C12H12N4.C11H11N3O.C11H13N3.C11H10N2O2.C9H5BrClN.C9H7BrN2.CH5N/c1-20(2,3)28-18(25)23(19(26)29-21(4,5)6)16-15-9-8-14(17(24)27-7)12-13(15)10-11-22-16;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;1-16(8-13)7-9-2-3-11-10(6-9)4-5-15-12(11)14;1-13-11(15)8-2-3-9-7(6-8)4-5-14-10(9)12;1-13-7-8-2-3-10-9(6-8)4-5-14-11(10)12;1-15-11(14)8-2-3-9-7(6-8)4-5-13-10(9)12;2*10-7-1-2-8-6(5-7)3-4-12-9(8)11;1-2/h8-12H,1-7H3;7-11H,1-6H3;2-6H,7H2,1H3,(H2,14,15);2-6H,1H3,(H2,12,14)(H,13,15);2-6,13H,7H2,1H3,(H2,12,14);2-6H,1H3,(H2,12,13);1-5H;1-5H,(H2,11,12);2H2,1H3.
What are the key properties of (1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate?
(1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate has a molecular weight of 2125.33 g/mol, XLogP of 22.22, 9 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminoisoquinolin-6-yl)methyl-methylcyanamide;1-amino-N-methylisoquinoline-6-carboxamide;6-bromo-1-chloroisoquinoline;6-bromoisoquinolin-1-amine;tert-butyl N-(6-bromoisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methanamine;methyl 1-aminoisoquinoline-6-carboxylate;6-(methylaminomethyl)isoquinolin-1-amine;methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinoline-6-carboxylate is sourced from PubChem (CID 163703254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).