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

C82H113BBrN8O9Pd- — CID 158938077

IUPAC4-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
SMILESBrc1cncc2ccccc12.C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cncc3ccccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2cncc3ccccc23)CC1.CO.[2H]CC.[CH3-].[Pd].c1ccc2c(C3CCNCC3)cncc2c1
InChIInChI=1S/C19H24N2O2.C19H22N2O2.C16H28BNO4.C14H16N2.C9H6BrN.C2H6.CH4O.CH4.CH3.Pd/c2*1-19(2,3)23-18(22)21-10-8-14(9-11-21)17-13-20-12-15-6-4-5-7-16(15)17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-4-13-12(3-1)9-16-10-14(13)11-5-7-15-8-6-11;10-9-6-11-5-7-3-1-2-4-8(7)9;2*1-2;;;/h4-7,12-14H,8-11H2,1-3H3;4-8,12-13H,9-11H2,1-3H3;8H,9-11H2,1-7H3;1-4,9-11,15H,5-8H2;1-6H;1-2H3;2H,1H3;1H4;1H3;/q;;;;;;;;-1;/i;;;;;1D;;;;
InChIKeyWIFPSEQWHWFLPC-GOOKBYQXSA-N
MW1553.00 g/mol
LogP19.21
Rot. Bonds4

About 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

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 (PubChem CID 158938077) has the molecular formula C82H113BBrN8O9Pd- and a molecular weight of 1553.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158938077
Molecular FormulaC82H113BBrN8O9Pd-
Molecular Weight1553.00 g/mol
Exact Mass1550.70
IUPAC Name4-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
SMILESBrc1cncc2ccccc12.C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cncc3ccccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2cncc3ccccc23)CC1.CO.[2H]CC.[CH3-].[Pd].c1ccc2c(C3CCNCC3)cncc2c1
InChIInChI=1S/C19H24N2O2.C19H22N2O2.C16H28BNO4.C14H16N2.C9H6BrN.C2H6.CH4O.CH4.CH3.Pd/c2*1-19(2,3)23-18(22)21-10-8-14(9-11-21)17-13-20-12-15-6-4-5-7-16(15)17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-4-13-12(3-1)9-16-10-14(13)11-5-7-15-8-6-11;10-9-6-11-5-7-3-1-2-4-8(7)9;2*1-2;;;/h4-7,12-14H,8-11H2,1-3H3;4-8,12-13H,9-11H2,1-3H3;8H,9-11H2,1-7H3;1-4,9-11,15H,5-8H2;1-6H;1-2H3;2H,1H3;1H4;1H3;/q;;;;;;;;-1;/i;;;;;1D;;;;
InChIKeyWIFPSEQWHWFLPC-GOOKBYQXSA-N
XLogP19.21
TPSA190.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.00
LogP ≤ 519.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 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 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
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
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
5-bromo-8-fluoroisoquinoline;tert-butyl 4-(8-fluoroisoquinolin-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(8-fluoroisoquinolin-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-ylisoquinoline
CID 160200014
Tert-butyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorophenyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;1-[5-(4-fluorophenyl)-3-pyridinyl]piperazine
CID 160606257

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cncc2ccccc12.C.CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cncc3ccccc23)CC1.CC(C)(C)OC(=O)N1CCC(c2cncc3ccccc23)CC1.CO.[2H]CC.[CH3-].[Pd].c1ccc2c(C3CCNCC3)cncc2c1.
What is the InChIKey of 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?
The InChIKey is WIFPSEQWHWFLPC-GOOKBYQXSA-N. The full InChI is InChI=1S/C19H24N2O2.C19H22N2O2.C16H28BNO4.C14H16N2.C9H6BrN.C2H6.CH4O.CH4.CH3.Pd/c2*1-19(2,3)23-18(22)21-10-8-14(9-11-21)17-13-20-12-15-6-4-5-7-16(15)17;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-4-13-12(3-1)9-16-10-14(13)11-5-7-15-8-6-11;10-9-6-11-5-7-3-1-2-4-8(7)9;2*1-2;;;/h4-7,12-14H,8-11H2,1-3H3;4-8,12-13H,9-11H2,1-3H3;8H,9-11H2,1-7H3;1-4,9-11,15H,5-8H2;1-6H;1-2H3;2H,1H3;1H4;1H3;/q;;;;;;;;-1;/i;;;;;1D;;;;.
What are the key properties of 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?
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 has a molecular weight of 1553.00 g/mol, XLogP of 19.21, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158938077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).