6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium

6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium (PubChem CID 161338920) has the molecular formula C116H164BBrI2N23O12SiV- and a molecular weight of 2496.29 g/mol. Its IUPAC name is 6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium.

Molecular Properties

Compound Name	6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium
PubChem CID	161338920
Molecular Formula	C116H164BBrI2N23O12SiV-
Molecular Weight	2496.29 g/mol
Exact Mass	2493.95
IUPAC Name	6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium
SMILES	C.C.C.C.CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)O)cn2)CC1.CC(C)I.CCCI.CCOC1(O[Si](C)(C)C)CC1.Cn1cc(-c2ccc3cnc(CC(=O)c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3c2)cn1.Cn1cc(-c2ccc3cnc(CC(=O)c4cnn(C5CCNCC5)c4)cc3c2)cn1.Cn1cc(-c2ccc3cnc(N)cc3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc2cc(Br)ccc2cn1.[CH3-].[V]
InChI	InChI=1S/C28H32N6O3.C23H24N6O.C14H21N3O4.C13H12N4.C10H17BN2O2.C9H7BrN2.C8H18O2Si.2C3H7I.4CH4.CH3.V/c1-28(2,3)37-27(36)33-9-7-25(8-10-33)34-18-23(16-31-34)26(35)13-24-12-21-11-19(5-6-20(21)14-29-24)22-15-30-32(4)17-22;1-28-14-19(12-26-28)16-2-3-17-11-25-21(9-18(17)8-16)10-23(30)20-13-27-29(15-20)22-4-6-24-7-5-22;1-14(2,3)21-13(20)16-6-4-11(5-7-16)17-9-10(8-15-17)12(18)19;1-17-8-12(7-16-17)9-2-3-10-6-15-13(14)5-11(10)4-9;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;1-5-9-8(6-7-8)10-11(2,3)4;1-3(2)4;1-2-3-4;;;;;;/h5-6,11-12,14-18,25H,7-10,13H2,1-4H3;2-3,8-9,11-15,22,24H,4-7,10H2,1H3;8-9,11H,4-7H2,1-3H3,(H,18,19);2-8H,1H3,(H2,14,15);6-7H,1-5H3;1-5H,(H2,11,12);5-7H2,1-4H3;3H,1-2H3;2-3H2,1H3;4*1H4;1H3;/q;;;;;;;;;;;;;-1;
InChIKey	DQTNVGQATMOUNG-UHFFFAOYSA-N
XLogP	24.70
TPSA	407.81 Å²
H-Bond Donors	4
H-Bond Acceptors	32
Rotatable Bonds	19
Heavy Atoms	157
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2496.29
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium?

The IUPAC name of 6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium (CID 161338920) is 6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium.

What is the SMILES notation for 6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium?

The canonical SMILES for 6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium is C.C.C.C.CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)O)cn2)CC1.CC(C)I.CCCI.CCOC1(O[Si](C)(C)C)CC1.Cn1cc(-c2ccc3cnc(CC(=O)c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3c2)cn1.Cn1cc(-c2ccc3cnc(CC(=O)c4cnn(C5CCNCC5)c4)cc3c2)cn1.Cn1cc(-c2ccc3cnc(N)cc3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cc2cc(Br)ccc2cn1.[CH3-].[V].

What is the InChIKey of 6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium?

The InChIKey is DQTNVGQATMOUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3.C23H24N6O.C14H21N3O4.C13H12N4.C10H17BN2O2.C9H7BrN2.C8H18O2Si.2C3H7I.4CH4.CH3.V/c1-28(2,3)37-27(36)33-9-7-25(8-10-33)34-18-23(16-31-34)26(35)13-24-12-21-11-19(5-6-20(21)14-29-24)22-15-30-32(4)17-22;1-28-14-19(12-26-28)16-2-3-17-11-25-21(9-18(17)8-16)10-23(30)20-13-27-29(15-20)22-4-6-24-7-5-22;1-14(2,3)21-13(20)16-6-4-11(5-7-16)17-9-10(8-15-17)12(18)19;1-17-8-12(7-16-17)9-2-3-10-6-15-13(14)5-11(10)4-9;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;1-5-9-8(6-7-8)10-11(2,3)4;1-3(2)4;1-2-3-4;;;;;;/h5-6,11-12,14-18,25H,7-10,13H2,1-4H3;2-3,8-9,11-15,22,24H,4-7,10H2,1H3;8-9,11H,4-7H2,1-3H3,(H,18,19);2-8H,1H3,(H2,14,15);6-7H,1-5H3;1-5H,(H2,11,12);5-7H2,1-4H3;3H,1-2H3;2-3H2,1H3;4*1H4;1H3;/q;;;;;;;;;;;;;-1;.

What are the key properties of 6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium?

Where does this data come from?

All data for 6-bromoisoquinolin-3-amine;tert-butyl 4-[4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]pyrazol-1-yl]piperidine-1-carboxylate;carbanide;(1-ethoxycyclopropyl)oxy-trimethylsilane;1-iodopropane;2-iodopropane;methane;1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid;6-(1-methylpyrazol-4-yl)isoquinolin-3-amine;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(1-piperidin-4-ylpyrazol-4-yl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;vanadium is sourced from PubChem (CID 161338920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).