6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C53H59BBrN13O5 — CID 157278340

IUPAC6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.C[C@H]1[C@@H](C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)CCN1C(=O)OC(C)(C)C.Nc1cc2cc(-c3cn[nH]c3)ccc2cn1.Nc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C23H27N5O3.C12H10N4.C9H15BN2O2.C9H7BrN2/c1-14-19(7-8-28(14)22(30)31-23(2,3)4)21(29)27-20-10-17-9-15(18-12-25-26-13-18)5-6-16(17)11-24-20;13-12-4-10-3-8(11-6-15-16-7-11)1-2-9(10)5-14-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-2-1-6-5-12-9(11)4-7(6)3-8/h5-6,9-14,19H,7-8H2,1-4H3,(H,25,26)(H,24,27,29);1-7H,(H2,13,14)(H,15,16);5-6H,1-4H3,(H,11,12);1-5H,(H2,11,12)/t14-,19-;;;/m0.../s1
InChIKeyAZJFOBHZBUWIPQ-XOTUBTMASA-N
MW1048.86 g/mol
LogP9.70
Rot. Bonds5

About 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 157278340) has the molecular formula C53H59BBrN13O5 and a molecular weight of 1048.86 g/mol. Its IUPAC name is 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID157278340
Molecular FormulaC53H59BBrN13O5
Molecular Weight1048.86 g/mol
Exact Mass1047.40
IUPAC Name6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2)OC1(C)C.C[C@H]1[C@@H](C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)CCN1C(=O)OC(C)(C)C.Nc1cc2cc(-c3cn[nH]c3)ccc2cn1.Nc1cc2cc(Br)ccc2cn1
InChIInChI=1S/C23H27N5O3.C12H10N4.C9H15BN2O2.C9H7BrN2/c1-14-19(7-8-28(14)22(30)31-23(2,3)4)21(29)27-20-10-17-9-15(18-12-25-26-13-18)5-6-16(17)11-24-20;13-12-4-10-3-8(11-6-15-16-7-11)1-2-9(10)5-14-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-2-1-6-5-12-9(11)4-7(6)3-8/h5-6,9-14,19H,7-8H2,1-4H3,(H,25,26)(H,24,27,29);1-7H,(H2,13,14)(H,15,16);5-6H,1-4H3,(H,11,12);1-5H,(H2,11,12)/t14-,19-;;;/m0.../s1
InChIKeyAZJFOBHZBUWIPQ-XOTUBTMASA-N
XLogP9.70
TPSA253.85 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001048.86
LogP ≤ 59.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole 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;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158912267
6-bromoisoquinolin-3-amine;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine
CID 160442135

Frequently Asked Questions

What is the IUPAC name of 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 157278340) is 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.C[C@H]1[C@@H](C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)CCN1C(=O)OC(C)(C)C.Nc1cc2cc(-c3cn[nH]c3)ccc2cn1.Nc1cc2cc(Br)ccc2cn1.
What is the InChIKey of 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is AZJFOBHZBUWIPQ-XOTUBTMASA-N. The full InChI is InChI=1S/C23H27N5O3.C12H10N4.C9H15BN2O2.C9H7BrN2/c1-14-19(7-8-28(14)22(30)31-23(2,3)4)21(29)27-20-10-17-9-15(18-12-25-26-13-18)5-6-16(17)11-24-20;13-12-4-10-3-8(11-6-15-16-7-11)1-2-9(10)5-14-12;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-2-1-6-5-12-9(11)4-7(6)3-8/h5-6,9-14,19H,7-8H2,1-4H3,(H,25,26)(H,24,27,29);1-7H,(H2,13,14)(H,15,16);5-6H,1-4H3,(H,11,12);1-5H,(H2,11,12)/t14-,19-;;;/m0.../s1.
What are the key properties of 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1048.86 g/mol, XLogP of 9.70, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoisoquinolin-3-amine;tert-butyl (2S,3S)-2-methyl-3-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]pyrrolidine-1-carboxylate;6-(1H-pyrazol-4-yl)isoquinolin-3-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 157278340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).