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

C78H81BBr2ClN13O8 — CID 159795715

About 1-[(2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-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-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-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 159795715) has the molecular formula C78H81BBr2ClN13O8 and a molecular weight of 1534.66 g/mol. Its IUPAC name is 1-[(2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-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 Name: 1-[(2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-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: 159795715
• Molecular Formula: C78H81BBr2ClN13O8
• Molecular Weight: 1534.66 g/mol
• Exact Mass: 1531.45
• IUPAC Name: 1-[(2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3ncc4ccccc4n3)c2CC[C@@H]1C.CC(=O)N1c2ccc(Br)c(O)c2CC[C@@H]1C.CC(=O)N1c2ccc(Br)c(Oc3ncc4ccccc4n3)c2CC[C@@H]1C.CC1(C)OB(c2cnn(C3CC3)c2)OC1(C)C.Clc1ncc2ccccc2n1
• InChI: InChI=1S/C26H25N5O2.C20H18BrN3O2.C12H19BN2O2.C12H14BrNO2.C8H5ClN2/c1-16-7-10-22-24(31(16)17(2)32)12-11-21(19-14-28-30(15-19)20-8-9-20)25(22)33-26-27-13-18-5-3-4-6-23(18)29-26;1-12-7-8-15-18(24(12)13(2)25)10-9-16(21)19(15)26-20-22-11-14-5-3-4-6-17(14)23-20;1-11(2)12(3,4)17-13(16-11)9-7-14-15(8-9)10-5-6-10;1-7-3-4-9-11(14(7)8(2)15)6-5-10(13)12(9)16;9-8-10-5-6-3-1-2-4-7(6)11-8/h3-6,11-16,20H,7-10H2,1-2H3;3-6,9-12H,7-8H2,1-2H3;7-8,10H,5-6H2,1-4H3;5-7,16H,3-4H2,1-2H3;1-5H/t16-;12-;;7-;/m00.0./s1
• InChIKey: NJDMKBYHFHRYGY-JOJBISRHSA-N
• XLogP: 16.82
• TPSA: 231.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.66
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-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-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-cyclopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159795715) is 1-[(2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-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-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-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-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-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)c(Oc3ncc4ccccc4n3)c2CC[C@@H]1C.CC(=O)N1c2ccc(Br)c(O)c2CC[C@@H]1C.CC(=O)N1c2ccc(Br)c(Oc3ncc4ccccc4n3)c2CC[C@@H]1C.CC1(C)OB(c2cnn(C3CC3)c2)OC1(C)C.Clc1ncc2ccccc2n1.

What is the InChIKey of 1-[(2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-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 NJDMKBYHFHRYGY-JOJBISRHSA-N. The full InChI is InChI=1S/C26H25N5O2.C20H18BrN3O2.C12H19BN2O2.C12H14BrNO2.C8H5ClN2/c1-16-7-10-22-24(31(16)17(2)32)12-11-21(19-14-28-30(15-19)20-8-9-20)25(22)33-26-27-13-18-5-3-4-6-23(18)29-26;1-12-7-8-15-18(24(12)13(2)25)10-9-16(21)19(15)26-20-22-11-14-5-3-4-6-17(14)23-20;1-11(2)12(3,4)17-13(16-11)9-7-14-15(8-9)10-5-6-10;1-7-3-4-9-11(14(7)8(2)15)6-5-10(13)12(9)16;9-8-10-5-6-3-1-2-4-7(6)11-8/h3-6,11-16,20H,7-10H2,1-2H3;3-6,9-12H,7-8H2,1-2H3;7-8,10H,5-6H2,1-4H3;5-7,16H,3-4H2,1-2H3;1-5H/t16-;12-;;7-;/m00.0./s1.

What are the key properties of 1-[(2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-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-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-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 1534.66 g/mol, XLogP of 16.82, 8 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone;1-[(2S)-6-bromo-2-methyl-5-quinazolin-2-yloxy-3,4-dihydro-2H-quinolin-1-yl]ethanone;2-chloroquinazoline;1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-quinazolin-2-yloxy-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 159795715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).