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

C87H113BClN8O8Pd- — CID 159614685

IUPAC5-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
SMILESCC(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.[2H]CC.[CH3-].[Pd].c1cc(C2CCNCC2)c2ccncc2c1.c1ccc(Cc2cccc3cnccc23)cc1
InChIInChI=1S/C19H24N2O2.C19H22N2O2.C16H28BNO4.C16H13N.C14H16N2.C2H6.CH3.ClH.Pd/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;1-2-5-13(6-3-1)11-14-7-4-8-15-12-17-10-9-16(14)15;1-2-12-10-16-9-6-14(12)13(3-1)11-4-7-15-8-5-11;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;1-10,12H,11H2;1-3,6,9-11,15H,4-5,7-8H2;1-2H3;1H3;1H;/q;;;;;;-1;;/i;;;;;1D;;;
InChIKeyQVUDRODPGQJYBZ-MQTHTPQTSA-N
MW1552.60 g/mol
LogP20.22
Rot. Bonds6

About 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

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 (PubChem CID 159614685) has the molecular formula C87H113BClN8O8Pd- and a molecular weight of 1552.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID159614685
Molecular FormulaC87H113BClN8O8Pd-
Molecular Weight1552.60 g/mol
Exact Mass1550.76
IUPAC Name5-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
SMILESCC(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.[2H]CC.[CH3-].[Pd].c1cc(C2CCNCC2)c2ccncc2c1.c1ccc(Cc2cccc3cnccc23)cc1
InChIInChI=1S/C19H24N2O2.C19H22N2O2.C16H28BNO4.C16H13N.C14H16N2.C2H6.CH3.ClH.Pd/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;1-2-5-13(6-3-1)11-14-7-4-8-15-12-17-10-9-16(14)15;1-2-12-10-16-9-6-14(12)13(3-1)11-4-7-15-8-5-11;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;1-10,12H,11H2;1-3,6,9-11,15H,4-5,7-8H2;1-2H3;1H3;1H;/q;;;;;;-1;;/i;;;;;1D;;;
InChIKeyQVUDRODPGQJYBZ-MQTHTPQTSA-N
XLogP20.22
TPSA170.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001552.60
LogP ≤ 520.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

CID 165078523
CID 165078523
tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine
CID 157063281
tert-butyl N-[(2R)-2-(isoquinolin-6-ylmethylamino)propyl]-N-(2-phenylethyl)carbamate;tert-butyl N-[(2R)-2-[(2-oxidoisoquinolin-2-ium-6-yl)methylamino]propyl]-N-(2-phenylethyl)carbamate;methane
CID 157342884
Tert-butyl 4-quinolin-8-ylpiperidine-1-carboxylate;8-piperidin-4-ylquinoline;dihydrochloride
CID 157433712
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
tert-butyl N-[(2R)-4-(dimethylamino)-6-phenylhexan-2-yl]carbamate;tert-butyl N-[(2R)-4-(methylamino)-6-phenylhexan-2-yl]carbamate;(2R)-2-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethyl-6-phenylhexane-2,4-diamine;(2R)-2-N-(isoquinolin-6-ylmethyl)-4-N-methyl-6-phenylhexane-2,4-diamine;methane
CID 157539111
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
tert-butyl 4-(6-fluoroquinolin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(6-fluoroquinolin-4-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;4-chloro-6-fluoroquinoline;6-fluoro-4-piperidin-4-ylquinoline
CID 158664413
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.[2H]CC.[CH3-].[Pd].c1cc(C2CCNCC2)c2ccncc2c1.c1ccc(Cc2cccc3cnccc23)cc1.
What is the InChIKey of 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?
The InChIKey is QVUDRODPGQJYBZ-MQTHTPQTSA-N. The full InChI is InChI=1S/C19H24N2O2.C19H22N2O2.C16H28BNO4.C16H13N.C14H16N2.C2H6.CH3.ClH.Pd/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;1-2-5-13(6-3-1)11-14-7-4-8-15-12-17-10-9-16(14)15;1-2-12-10-16-9-6-14(12)13(3-1)11-4-7-15-8-5-11;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;1-10,12H,11H2;1-3,6,9-11,15H,4-5,7-8H2;1-2H3;1H3;1H;/q;;;;;;-1;;/i;;;;;1D;;;.
What are the key properties of 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?
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 has a molecular weight of 1552.60 g/mol, XLogP of 20.22, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159614685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).