6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate

C71H97BBr2Cl4I4N14O6 — CID 158156843

IUPAC6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate
SMILESC.CN1CCC(N(C)C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1.CN1CCC(N(C)C(=O)Cc2cc3cc(Br)ccc3cn2)CC1.CNC1CCN(C)CC1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.ICI.ICI.Nc1cc2cc(Br)ccc2cn1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C22H27N5O.C18H22BrN3O.C10H17BN2O2.C9H7BrN2.C7H16N2.C2Cl4O2.2CH2I2.CH4/c1-25-8-6-21(7-9-25)27(3)22(28)12-20-11-18-10-16(4-5-17(18)13-23-20)19-14-24-26(2)15-19;1-21-7-5-17(6-8-21)22(2)18(23)11-16-10-14-9-15(19)4-3-13(14)12-20-16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-8-7-3-5-9(2)6-4-7;3-1(7)8-2(4,5)6;2*2-1-3;/h4-5,10-11,13-15,21H,6-9,12H2,1-3H3;3-4,9-10,12,17H,5-8,11H2,1-2H3;6-7H,1-5H3;1-5H,(H2,11,12);7-8H,3-6H2,1-2H3;;2*1H2;1H4
InChIKeyFVUGCPJFCQSMOC-UHFFFAOYSA-N
MW2062.70 g/mol
LogP16.38
Rot. Bonds9

About 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate

6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate (PubChem CID 158156843) has the molecular formula C71H97BBr2Cl4I4N14O6 and a molecular weight of 2062.70 g/mol. Its IUPAC name is 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate.

Molecular Properties

Compound Name6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate
PubChem CID158156843
Molecular FormulaC71H97BBr2Cl4I4N14O6
Molecular Weight2062.70 g/mol
Exact Mass2058.11
IUPAC Name6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate
SMILESC.CN1CCC(N(C)C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1.CN1CCC(N(C)C(=O)Cc2cc3cc(Br)ccc3cn2)CC1.CNC1CCN(C)CC1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.ICI.ICI.Nc1cc2cc(Br)ccc2cn1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C22H27N5O.C18H22BrN3O.C10H17BN2O2.C9H7BrN2.C7H16N2.C2Cl4O2.2CH2I2.CH4/c1-25-8-6-21(7-9-25)27(3)22(28)12-20-11-18-10-16(4-5-17(18)13-23-20)19-14-24-26(2)15-19;1-21-7-5-17(6-8-21)22(2)18(23)11-16-10-14-9-15(19)4-3-13(14)12-20-16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-8-7-3-5-9(2)6-4-7;3-1(7)8-2(4,5)6;2*2-1-3;/h4-5,10-11,13-15,21H,6-9,12H2,1-3H3;3-4,9-10,12,17H,5-8,11H2,1-2H3;6-7H,1-5H3;1-5H,(H2,11,12);7-8H,3-6H2,1-2H3;;2*1H2;1H4
InChIKeyFVUGCPJFCQSMOC-UHFFFAOYSA-N
XLogP16.38
TPSA207.46 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002062.70
LogP ≤ 516.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate with MolForge

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Related Compounds

6-Bromo-1-deuterioisoquinolin-3-amine;tert-butyl 4-[4-[2-(6-bromo-1-deuterioisoquinolin-3-yl)acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]-2-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;carbon dioxide;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperazin-1-yl-4-pyridinyl)ethanone;2-[1-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;iodomethane;1-iodopropane;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;propan-2-one;bis(vanadium)
CID 157186816
6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;diiodomethane;N,1-dimethylpiperidin-4-amine;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate
CID 157534329
6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159464507
6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159672899

Frequently Asked Questions

What is the IUPAC name of 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate?
The IUPAC name of 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate (CID 158156843) is 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate.
What is the SMILES notation for 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate?
The canonical SMILES for 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate is C.CN1CCC(N(C)C(=O)Cc2cc3cc(-c4cnn(C)c4)ccc3cn2)CC1.CN1CCC(N(C)C(=O)Cc2cc3cc(Br)ccc3cn2)CC1.CNC1CCN(C)CC1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.ICI.ICI.Nc1cc2cc(Br)ccc2cn1.O=C(Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate?
The InChIKey is FVUGCPJFCQSMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.C18H22BrN3O.C10H17BN2O2.C9H7BrN2.C7H16N2.C2Cl4O2.2CH2I2.CH4/c1-25-8-6-21(7-9-25)27(3)22(28)12-20-11-18-10-16(4-5-17(18)13-23-20)19-14-24-26(2)15-19;1-21-7-5-17(6-8-21)22(2)18(23)11-16-10-14-9-15(19)4-3-13(14)12-20-16;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-8-7-3-5-9(2)6-4-7;3-1(7)8-2(4,5)6;2*2-1-3;/h4-5,10-11,13-15,21H,6-9,12H2,1-3H3;3-4,9-10,12,17H,5-8,11H2,1-2H3;6-7H,1-5H3;1-5H,(H2,11,12);7-8H,3-6H2,1-2H3;;2*1H2;1H4.
What are the key properties of 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate?
6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate has a molecular weight of 2062.70 g/mol, XLogP of 16.38, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate is sourced from PubChem (CID 158156843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).