5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride

C79H103BBrClN8O8 — CID 159082600

IUPAC5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride
SMILESBrc1cccc2cnccc12.CC.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cccc3cnccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2cccc3cnccc23)CC1.Cl.c1cc(C2CCNCC2)c2ccncc2c1
InChIInChI=1S/C19H24N2O2.C19H22N2O2.C16H28BNO4.C14H16N2.C9H6BrN.C2H6.ClH/c2*1-19(2,3)23-18(22)21-11-8-14(9-12-21)16-6-4-5-15-13-20-10-7-17(15)16;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-12-10-16-9-6-14(12)13(3-1)11-4-7-15-8-5-11;10-9-3-1-2-7-6-11-5-4-8(7)9;1-2;/h4-7,10,13-14H,8-9,11-12H2,1-3H3;4-8,10,13H,9,11-12H2,1-3H3;8H,9-11H2,1-7H3;1-3,6,9-11,15H,4-5,7-8H2;1-6H;1-2H3;1H
InChIKeyVJDBIXPQLODXAG-UHFFFAOYSA-N
MW1418.91 g/mol
LogP18.94
Rot. Bonds4

About 5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride

5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride (PubChem CID 159082600) has the molecular formula C79H103BBrClN8O8 and a molecular weight of 1418.91 g/mol. Its IUPAC name is 5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride.

Molecular Properties

Compound Name5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride
PubChem CID159082600
Molecular FormulaC79H103BBrClN8O8
Molecular Weight1418.91 g/mol
Exact Mass1416.69
IUPAC Name5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride
SMILESBrc1cccc2cnccc12.CC.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cccc3cnccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2cccc3cnccc23)CC1.Cl.c1cc(C2CCNCC2)c2ccncc2c1
InChIInChI=1S/C19H24N2O2.C19H22N2O2.C16H28BNO4.C14H16N2.C9H6BrN.C2H6.ClH/c2*1-19(2,3)23-18(22)21-11-8-14(9-12-21)16-6-4-5-15-13-20-10-7-17(15)16;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-12-10-16-9-6-14(12)13(3-1)11-4-7-15-8-5-11;10-9-3-1-2-7-6-11-5-4-8(7)9;1-2;/h4-7,10,13-14H,8-9,11-12H2,1-3H3;4-8,10,13H,9,11-12H2,1-3H3;8H,9-11H2,1-7H3;1-3,6,9-11,15H,4-5,7-8H2;1-6H;1-2H3;1H
InChIKeyVJDBIXPQLODXAG-UHFFFAOYSA-N
XLogP18.94
TPSA170.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.91
LogP ≤ 518.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[2-(4-bromophenyl)ethyl]-N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]carbamate;tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-[2-(4-pyridin-4-ylphenyl)ethyl]carbamate;(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-pyridin-4-ylphenyl)hexan-2-amine;methane
CID 157538289
5-bromoquinoline;tert-butyl 4-quinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;5-piperidin-4-ylquinoline
CID 157562571
(3-bromophenyl)methanamine;tert-butyl N-[(3-bromophenyl)methyl]carbamate;tert-butyl N-[(3-pyridin-4-ylphenyl)methyl]carbamate;dichloromethane;(3-pyridin-4-ylphenyl)methanamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;dihydrochloride
CID 158597822
4-bromo-9H-indeno[2,1-b]pyridine;tert-butyl 4-[6-(9H-indeno[2,1-b]pyridin-4-yl)-2-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-1-carboxylate;4-(6-piperidin-4-yl-2-pyridinyl)-9H-indeno[2,1-b]pyridine;hydrochloride
CID 158626529
4-bromoisoquinoline;tert-butyl 4-isoquinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;deuterioethane;methane;methanol;palladium;4-piperidin-4-ylisoquinoline
CID 158938077
4-bromoisoquinoline;tert-butyl 4-isoquinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;methanol;4-piperidin-4-ylisoquinoline
CID 158999939
Bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;methane;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride
CID 159594882
1-bromoisoquinoline;tert-butyl 4-isoquinolin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-1-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;deuterioethane;methane;methanol;palladium;1-piperidin-4-ylisoquinoline
CID 159606430
4-bromoquinoline;tert-butyl 4-quinolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-quinolin-4-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;ethane;methanol;4-piperidin-4-ylquinoline
CID 159608187
5-benzylisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;carbanide;deuterioethane;palladium;5-piperidin-4-ylisoquinoline;hydrochloride
CID 159614685
5-bromo-8-fluoroquinoline;tert-butyl 4-(8-fluoroquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroquinolin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;deuterioethane;8-fluoro-5-piperidin-4-ylquinoline
CID 159780267
8-bromoisoquinoline;tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-8-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;methanol;8-piperidin-4-ylisoquinoline
CID 160099700

Frequently Asked Questions

What is the IUPAC name of 5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride?
The IUPAC name of 5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride (CID 159082600) is 5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride.
What is the SMILES notation for 5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride?
The canonical SMILES for 5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride is Brc1cccc2cnccc12.CC.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cccc3cnccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2cccc3cnccc23)CC1.Cl.c1cc(C2CCNCC2)c2ccncc2c1.
What is the InChIKey of 5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride?
The InChIKey is VJDBIXPQLODXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.C19H22N2O2.C16H28BNO4.C14H16N2.C9H6BrN.C2H6.ClH/c2*1-19(2,3)23-18(22)21-11-8-14(9-12-21)16-6-4-5-15-13-20-10-7-17(15)16;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-12-10-16-9-6-14(12)13(3-1)11-4-7-15-8-5-11;10-9-3-1-2-7-6-11-5-4-8(7)9;1-2;/h4-7,10,13-14H,8-9,11-12H2,1-3H3;4-8,10,13H,9,11-12H2,1-3H3;8H,9-11H2,1-7H3;1-3,6,9-11,15H,4-5,7-8H2;1-6H;1-2H3;1H.
What are the key properties of 5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride?
5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride has a molecular weight of 1418.91 g/mol, XLogP of 18.94, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoisoquinoline;tert-butyl 4-isoquinolin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-isoquinolin-5-ylpiperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane;5-piperidin-4-ylisoquinoline;hydrochloride is sourced from PubChem (CID 159082600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).