bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride

C86H111BBr4ClIN10O10 — CID 161373263

IUPACbis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride
SMILESBrc1cccnc1Br.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CCC(c2ncccc2-c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2Br)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2Br)CC1.Cl.OB(O)c1ccccc1.c1ccc(-c2cccnc2C2CCNCC2)cc1
InChIInChI=1S/C21H26N2O2.C16H18N2.2C15H21BrN2O2.C8H14INO2.C6H7BO2.C5H3Br2N.ClH/c1-21(2,3)25-20(24)23-14-11-17(12-15-23)19-18(10-7-13-22-19)16-8-5-4-6-9-16;1-2-5-13(6-3-1)15-7-4-10-18-16(15)14-8-11-17-12-9-14;2*1-15(2,3)20-14(19)18-9-6-11(7-10-18)13-12(16)5-4-8-17-13;1-8(2,3)12-7(11)10-4-6(9)5-10;8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;/h4-10,13,17H,11-12,14-15H2,1-3H3;1-7,10,14,17H,8-9,11-12H2;2*4-5,8,11H,6-7,9-10H2,1-3H3;6H,4-5H2,1-3H3;1-5,8-9H;1-3H;1H
InChIKeyKRLLLRKJNMEHPW-UHFFFAOYSA-N
MW1937.68 g/mol
LogP20.43
Rot. Bonds7

About bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride

bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride (PubChem CID 161373263) has the molecular formula C86H111BBr4ClIN10O10 and a molecular weight of 1937.68 g/mol. Its IUPAC name is bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride.

Molecular Properties

Compound Namebis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride
PubChem CID161373263
Molecular FormulaC86H111BBr4ClIN10O10
Molecular Weight1937.68 g/mol
Exact Mass1932.40
IUPAC Namebis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride
SMILESBrc1cccnc1Br.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CCC(c2ncccc2-c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2Br)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2Br)CC1.Cl.OB(O)c1ccccc1.c1ccc(-c2cccnc2C2CCNCC2)cc1
InChIInChI=1S/C21H26N2O2.C16H18N2.2C15H21BrN2O2.C8H14INO2.C6H7BO2.C5H3Br2N.ClH/c1-21(2,3)25-20(24)23-14-11-17(12-15-23)19-18(10-7-13-22-19)16-8-5-4-6-9-16;1-2-5-13(6-3-1)15-7-4-10-18-16(15)14-8-11-17-12-9-14;2*1-15(2,3)20-14(19)18-9-6-11(7-10-18)13-12(16)5-4-8-17-13;1-8(2,3)12-7(11)10-4-6(9)5-10;8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;/h4-10,13,17H,11-12,14-15H2,1-3H3;1-7,10,14,17H,8-9,11-12H2;2*4-5,8,11H,6-7,9-10H2,1-3H3;6H,4-5H2,1-3H3;1-5,8-9H;1-3H;1H
InChIKeyKRLLLRKJNMEHPW-UHFFFAOYSA-N
XLogP20.43
TPSA235.10 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001937.68
LogP ≤ 520.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride with MolForge

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Related Compounds

2-(Azetidin-3-yl)-3-phenylpyridine;bis(tert-butyl 3-(3-bromo-2-pyridinyl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;hydrochloride
CID 157123938
2-bromopyridine;tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-(3-pyridin-2-ylphenyl)ethanamine
CID 157459112
2-Bromo-5-methylpyridine;ethyl 4-aminopiperidine-1-carboxylate;ethyl 4-[(5-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate;5-methyl-2-(piperidin-4-ylmethyl)pyridine
CID 157560085
Tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate;6-methylpyridin-3-amine
CID 157636951
3-(Azetidin-3-yl)-2-phenylpyridine;tert-butyl 3-(2-fluoro-3-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(2-phenyl-3-pyridinyl)azetidine-1-carboxylate;2-fluoro-3-iodopyridine;phenylboronic acid;hydrochloride
CID 157637284
tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;tert-butyl N-[[6-(cyclohexylmethyl)-3-pyridinyl]methyl]carbamate;[6-(cyclohexylmethyl)-3-pyridinyl]methanamine
CID 158289115
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
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
tert-butyl N-[4-[3,5-bis[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]carbamate;tert-butyl N-[4-(3,5-dibromophenyl)phenyl]carbamate;1,3-dibromo-5-iodobenzene;[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]boronic acid;[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid;yttrium;hydrate
CID 159229476
2-bromo-5-methylpyridine;tert-butyl N-(4-aminocyclohexyl)carbamate;methyl-N-[4-[(5-methyl-2-pyridinyl)methyl]cyclohexyl]boronamidic acid;4-[(5-methyl-2-pyridinyl)methyl]cyclohexan-1-amine;hydrochloride
CID 159291685
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

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride?
The IUPAC name of bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride (CID 161373263) is bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride.
What is the SMILES notation for bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride?
The canonical SMILES for bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride is Brc1cccnc1Br.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CCC(c2ncccc2-c2ccccc2)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2Br)CC1.CC(C)(C)OC(=O)N1CCC(c2ncccc2Br)CC1.Cl.OB(O)c1ccccc1.c1ccc(-c2cccnc2C2CCNCC2)cc1.
What is the InChIKey of bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride?
The InChIKey is KRLLLRKJNMEHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.C16H18N2.2C15H21BrN2O2.C8H14INO2.C6H7BO2.C5H3Br2N.ClH/c1-21(2,3)25-20(24)23-14-11-17(12-15-23)19-18(10-7-13-22-19)16-8-5-4-6-9-16;1-2-5-13(6-3-1)15-7-4-10-18-16(15)14-8-11-17-12-9-14;2*1-15(2,3)20-14(19)18-9-6-11(7-10-18)13-12(16)5-4-8-17-13;1-8(2,3)12-7(11)10-4-6(9)5-10;8-7(9)6-4-2-1-3-5-6;6-4-2-1-3-8-5(4)7;/h4-10,13,17H,11-12,14-15H2,1-3H3;1-7,10,14,17H,8-9,11-12H2;2*4-5,8,11H,6-7,9-10H2,1-3H3;6H,4-5H2,1-3H3;1-5,8-9H;1-3H;1H.
What are the key properties of bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride?
bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride has a molecular weight of 1937.68 g/mol, XLogP of 20.43, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 4-(3-bromo-2-pyridinyl)piperidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 4-(3-phenyl-2-pyridinyl)piperidine-1-carboxylate;2,3-dibromopyridine;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride is sourced from PubChem (CID 161373263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).