2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride

C98H105BBr4ClIN10O10 — CID 160886264

IUPAC2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride
SMILESBrc1cc2ccccc2nc1Br.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(c2nc3ccccc3cc2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(c2nc3ccccc3cc2Br)C1.CC(C)(C)OC(=O)N1CC(c2nc3ccccc3cc2Br)C1.Cl.OB(O)c1ccccc1.c1ccc(-c2cc3ccccc3nc2C2CNC2)cc1
InChIInChI=1S/C23H24N2O2.C18H16N2.2C17H19BrN2O2.C9H5Br2N.C8H14INO2.C6H7BO2.ClH/c1-23(2,3)27-22(26)25-14-18(15-25)21-19(16-9-5-4-6-10-16)13-17-11-7-8-12-20(17)24-21;1-2-6-13(7-3-1)16-10-14-8-4-5-9-17(14)20-18(16)15-11-19-12-15;2*1-17(2,3)22-16(21)20-9-12(10-20)15-13(18)8-11-6-4-5-7-14(11)19-15;10-7-5-6-3-1-2-4-8(6)12-9(7)11;1-8(2,3)12-7(11)10-4-6(9)5-10;8-7(9)6-4-2-1-3-5-6;/h4-13,18H,14-15H2,1-3H3;1-10,15,19H,11-12H2;2*4-8,12H,9-10H2,1-3H3;1-5H;6H,4-5H2,1-3H3;1-5,8-9H;1H
InChIKeyUCNCIVLHJOSFTM-UHFFFAOYSA-N
MW2075.76 g/mol
LogP23.08
Rot. Bonds7

About 2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride

2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride (PubChem CID 160886264) has the molecular formula C98H105BBr4ClIN10O10 and a molecular weight of 2075.76 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride.

Molecular Properties

Compound Name2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride
PubChem CID160886264
Molecular FormulaC98H105BBr4ClIN10O10
Molecular Weight2075.76 g/mol
Exact Mass2070.36
IUPAC Name2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride
SMILESBrc1cc2ccccc2nc1Br.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(c2nc3ccccc3cc2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(c2nc3ccccc3cc2Br)C1.CC(C)(C)OC(=O)N1CC(c2nc3ccccc3cc2Br)C1.Cl.OB(O)c1ccccc1.c1ccc(-c2cc3ccccc3nc2C2CNC2)cc1
InChIInChI=1S/C23H24N2O2.C18H16N2.2C17H19BrN2O2.C9H5Br2N.C8H14INO2.C6H7BO2.ClH/c1-23(2,3)27-22(26)25-14-18(15-25)21-19(16-9-5-4-6-10-16)13-17-11-7-8-12-20(17)24-21;1-2-6-13(7-3-1)16-10-14-8-4-5-9-17(14)20-18(16)15-11-19-12-15;2*1-17(2,3)22-16(21)20-9-12(10-20)15-13(18)8-11-6-4-5-7-14(11)19-15;10-7-5-6-3-1-2-4-8(6)12-9(7)11;1-8(2,3)12-7(11)10-4-6(9)5-10;8-7(9)6-4-2-1-3-5-6;/h4-13,18H,14-15H2,1-3H3;1-10,15,19H,11-12H2;2*4-8,12H,9-10H2,1-3H3;1-5H;6H,4-5H2,1-3H3;1-5,8-9H;1H
InChIKeyUCNCIVLHJOSFTM-UHFFFAOYSA-N
XLogP23.08
TPSA235.10 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002075.76
LogP ≤ 523.08
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 2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;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
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
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
2-(Azetidin-3-yl)-3-phenylpyridine;tert-butyl 3-[3-(4-bromophenyl)-2-pyridinyl]azetidine-1-carboxylate;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 160420213
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
2-bromoaniline;8-bromo-2-(bromomethyl)quinoline;8-bromo-2-methylquinoline;1-(8-bromoquinolin-2-yl)-N-methylmethanamine;tert-butyl N-[(8-bromoquinolin-2-yl)methyl]-N-methylcarbamate;[2-(methylaminomethyl)quinolin-8-yl]boronic acid;[2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]quinolin-8-yl]boronic acid
CID 161463145
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;phenylboronic acid;3-phenyl-2-piperidin-4-ylpyridine;hydrochloride
CID 162060174

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride?
The IUPAC name of 2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride (CID 160886264) is 2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride.
What is the SMILES notation for 2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride?
The canonical SMILES for 2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride is Brc1cc2ccccc2nc1Br.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(c2nc3ccccc3cc2-c2ccccc2)C1.CC(C)(C)OC(=O)N1CC(c2nc3ccccc3cc2Br)C1.CC(C)(C)OC(=O)N1CC(c2nc3ccccc3cc2Br)C1.Cl.OB(O)c1ccccc1.c1ccc(-c2cc3ccccc3nc2C2CNC2)cc1.
What is the InChIKey of 2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride?
The InChIKey is UCNCIVLHJOSFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2.C18H16N2.2C17H19BrN2O2.C9H5Br2N.C8H14INO2.C6H7BO2.ClH/c1-23(2,3)27-22(26)25-14-18(15-25)21-19(16-9-5-4-6-10-16)13-17-11-7-8-12-20(17)24-21;1-2-6-13(7-3-1)16-10-14-8-4-5-9-17(14)20-18(16)15-11-19-12-15;2*1-17(2,3)22-16(21)20-9-12(10-20)15-13(18)8-11-6-4-5-7-14(11)19-15;10-7-5-6-3-1-2-4-8(6)12-9(7)11;1-8(2,3)12-7(11)10-4-6(9)5-10;8-7(9)6-4-2-1-3-5-6;/h4-13,18H,14-15H2,1-3H3;1-10,15,19H,11-12H2;2*4-8,12H,9-10H2,1-3H3;1-5H;6H,4-5H2,1-3H3;1-5,8-9H;1H.
What are the key properties of 2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride?
2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride has a molecular weight of 2075.76 g/mol, XLogP of 23.08, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-3-phenylquinoline;bis(tert-butyl 3-(3-bromoquinolin-2-yl)azetidine-1-carboxylate);tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-(3-phenylquinolin-2-yl)azetidine-1-carboxylate;2,3-dibromoquinoline;phenylboronic acid;hydrochloride is sourced from PubChem (CID 160886264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).