1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C42H54BBrN6O4 — CID 161243472

IUPAC1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2CC[C@@H]1C.CC(=O)N1c2ccc(Br)cc2CC[C@@H]1C.CC1(C)OB(c2cnn(C3CC3)c2)OC1(C)C
InChIInChI=1S/C18H21N3O.C12H19BN2O2.C12H14BrNO/c1-12-3-4-15-9-14(5-8-18(15)21(12)13(2)22)16-10-19-20(11-16)17-6-7-17;1-11(2)12(3,4)17-13(16-11)9-7-14-15(8-9)10-5-6-10;1-8-3-4-10-7-11(13)5-6-12(10)14(8)9(2)15/h5,8-12,17H,3-4,6-7H2,1-2H3;7-8,10H,5-6H2,1-4H3;5-8H,3-4H2,1-2H3/t12-;;8-/m0.0/s1
InChIKeyVAHWPSFDFFEWPH-TZDKESRXSA-N
MW797.65 g/mol
LogP8.23
Rot. Bonds4

About 1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161243472) has the molecular formula C42H54BBrN6O4 and a molecular weight of 797.65 g/mol. Its IUPAC name is 1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID161243472
Molecular FormulaC42H54BBrN6O4
Molecular Weight797.65 g/mol
Exact Mass796.35
IUPAC Name1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2CC[C@@H]1C.CC(=O)N1c2ccc(Br)cc2CC[C@@H]1C.CC1(C)OB(c2cnn(C3CC3)c2)OC1(C)C
InChIInChI=1S/C18H21N3O.C12H19BN2O2.C12H14BrNO/c1-12-3-4-15-9-14(5-8-18(15)21(12)13(2)22)16-10-19-20(11-16)17-6-7-17;1-11(2)12(3,4)17-13(16-11)9-7-14-15(8-9)10-5-6-10;1-8-3-4-10-7-11(13)5-6-12(10)14(8)9(2)15/h5,8-12,17H,3-4,6-7H2,1-2H3;7-8,10H,5-6H2,1-4H3;5-8H,3-4H2,1-2H3/t12-;;8-/m0.0/s1
InChIKeyVAHWPSFDFFEWPH-TZDKESRXSA-N
XLogP8.23
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.65
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethane
CID 160473820
6-Bromo-1,2,3,4-tetrahydroquinoline;methane;6-(1-methylpyrazol-4-yl)-1,2,3,4-tetrahydroquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 165103615

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161243472) is 1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2CC[C@@H]1C.CC(=O)N1c2ccc(Br)cc2CC[C@@H]1C.CC1(C)OB(c2cnn(C3CC3)c2)OC1(C)C.
What is the InChIKey of 1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is VAHWPSFDFFEWPH-TZDKESRXSA-N. The full InChI is InChI=1S/C18H21N3O.C12H19BN2O2.C12H14BrNO/c1-12-3-4-15-9-14(5-8-18(15)21(12)13(2)22)16-10-19-20(11-16)17-6-7-17;1-11(2)12(3,4)17-13(16-11)9-7-14-15(8-9)10-5-6-10;1-8-3-4-10-7-11(13)5-6-12(10)14(8)9(2)15/h5,8-12,17H,3-4,6-7H2,1-2H3;7-8,10H,5-6H2,1-4H3;5-8H,3-4H2,1-2H3/t12-;;8-/m0.0/s1.
What are the key properties of 1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 797.65 g/mol, XLogP of 8.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161243472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).