2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten

C40H54BBrN6O4W — CID 167677647

IUPAC2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten
SMILESBrc1ccc2c(n1)CCCC2.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.[W].c1cc(-c2ccc3c(n2)CCCC3)n(C2CCCCO2)n1
InChIInChI=1S/C17H21N3O.C14H23BN2O3.C9H10BrN.W/c1-2-6-14-13(5-1)8-9-15(19-14)16-10-11-18-20(16)17-7-3-4-12-21-17;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;10-9-6-5-7-3-1-2-4-8(7)11-9;/h8-11,17H,1-7,12H2;8-9,12H,5-7,10H2,1-4H3;5-6H,1-4H2;
InChIKeyVBCCNNNSUFIBPO-UHFFFAOYSA-N
MW957.47 g/mol
LogP8.12
Rot. Bonds4

About 2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten

2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten (PubChem CID 167677647) has the molecular formula C40H54BBrN6O4W and a molecular weight of 957.47 g/mol. Its IUPAC name is 2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten.

Molecular Properties

Compound Name2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten
PubChem CID167677647
Molecular FormulaC40H54BBrN6O4W
Molecular Weight957.47 g/mol
Exact Mass956.30
IUPAC Name2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten
SMILESBrc1ccc2c(n1)CCCC2.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.[W].c1cc(-c2ccc3c(n2)CCCC3)n(C2CCCCO2)n1
InChIInChI=1S/C17H21N3O.C14H23BN2O3.C9H10BrN.W/c1-2-6-14-13(5-1)8-9-15(19-14)16-10-11-18-20(16)17-7-3-4-12-21-17;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;10-9-6-5-7-3-1-2-4-8(7)11-9;/h8-11,17H,1-7,12H2;8-9,12H,5-7,10H2,1-4H3;5-6H,1-4H2;
InChIKeyVBCCNNNSUFIBPO-UHFFFAOYSA-N
XLogP8.12
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.47
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten with MolForge

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Related Compounds

7-Bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 159292835
Tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate
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5-Bromo-4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]pyridine;2,5-dibromo-4-methylpyridine;3-methyl-1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157376403
(8R)-2-bromo-8-methyl-5,6,7,8-tetrahydroquinoline;(8R)-8-methyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158874102
Methane;4-methyl-2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-5-phenylpyridine;2-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-4-(2-methylpropyl)-5-phenylpyridine
CID 159393789
7-Bromo-2-methyl-1,5-naphthyridine;2-methyl-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159522038
7-Bromo-2-chloro-1,5-naphthyridine;2-chloro-7-[1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159741505
2-Bromo-6-methylpyridine;2-[4-iodo-1-(oxan-2-yl)pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine;[5-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]boronic acid;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159746938
2-bromo-5,6,7,8-tetrahydroquinoline;2-[1-(oxan-2-yl)pyrrol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 159830298
2,6-Dibromopyridine;2-(6-pyrazolo[1,5-b]isoquinolin-2-yl-2-pyridinyl)pyrazolo[1,5-b]isoquinoline;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-b]isoquinoline
CID 160251369
2-Bromo-3-methyl-5,6,7,8-tetrahydroquinoline;1,1-dichloroethane;3-methyl-2-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
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1-Chloro-5,6,7,8-tetrahydroisoquinoline;1-[1-(oxan-2-yl)pyrazol-4-yl]-5,6,7,8-tetrahydroisoquinoline;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160927923

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten?
The IUPAC name of 2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten (CID 167677647) is 2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten.
What is the SMILES notation for 2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten?
The canonical SMILES for 2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten is Brc1ccc2c(n1)CCCC2.CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.[W].c1cc(-c2ccc3c(n2)CCCC3)n(C2CCCCO2)n1.
What is the InChIKey of 2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten?
The InChIKey is VBCCNNNSUFIBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O.C14H23BN2O3.C9H10BrN.W/c1-2-6-14-13(5-1)8-9-15(19-14)16-10-11-18-20(16)17-7-3-4-12-21-17;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;10-9-6-5-7-3-1-2-4-8(7)11-9;/h8-11,17H,1-7,12H2;8-9,12H,5-7,10H2,1-4H3;5-6H,1-4H2;.
What are the key properties of 2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten?
2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten has a molecular weight of 957.47 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,6,7,8-tetrahydroquinoline;2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;tungsten is sourced from PubChem (CID 167677647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).