tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid

C85H99BBrN13O13 — CID 160802074

About tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid

tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid (PubChem CID 160802074) has the molecular formula C85H99BBrN13O13 and a molecular weight of 1601.52 g/mol. Its IUPAC name is tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid.

Molecular Properties

• Compound Name: tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid
• PubChem CID: 160802074
• Molecular Formula: C85H99BBrN13O13
• Molecular Weight: 1601.52 g/mol
• Exact Mass: 1599.68
• IUPAC Name: tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid
• SMILES: CC(C)(C)OC(=O)CC1COCc2c(Br)cncc21.CC(C)C(=O)CC1COCc2c(-c3ccc4cnn(C)c4c3)cncc21.CC(C)C(=O)O.Cn1ncc2ccc(-c3cncc4c3COCC4CC(=O)OC(C)(C)C)cc21.Cn1ncc2ccc(-c3cncc4c3COCC4N)cc21.Cn1ncc2ccc(B(O)O)cc21
• InChI: InChI=1S/C22H25N3O3.C21H23N3O2.C16H16N4O.C14H18BrNO3.C8H9BN2O2.C4H8O2/c1-22(2,3)28-21(26)8-16-12-27-13-19-17(10-23-11-18(16)19)14-5-6-15-9-24-25(4)20(15)7-14;1-13(2)21(25)7-16-11-26-12-19-17(9-22-10-18(16)19)14-4-5-15-8-23-24(3)20(15)6-14;1-20-16-4-10(2-3-11(16)5-19-20)12-6-18-7-13-14(12)8-21-9-15(13)17;1-14(2,3)19-13(17)4-9-7-18-8-11-10(9)5-16-6-12(11)15;1-11-8-4-7(9(12)13)3-2-6(8)5-10-11;1-3(2)4(5)6/h5-7,9-11,16H,8,12-13H2,1-4H3;4-6,8-10,13,16H,7,11-12H2,1-3H3;2-7,15H,8-9,17H2,1H3;5-6,9H,4,7-8H2,1-3H3;2-5,12-13H,1H3;3H,1-2H3,(H,5,6)
• InChIKey: SDEZCTYZUNOWNT-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 333.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.52
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid?

The IUPAC name of tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid (CID 160802074) is tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid.

What is the SMILES notation for tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid?

The canonical SMILES for tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid is CC(C)(C)OC(=O)CC1COCc2c(Br)cncc21.CC(C)C(=O)CC1COCc2c(-c3ccc4cnn(C)c4c3)cncc21.CC(C)C(=O)O.Cn1ncc2ccc(-c3cncc4c3COCC4CC(=O)OC(C)(C)C)cc21.Cn1ncc2ccc(-c3cncc4c3COCC4N)cc21.Cn1ncc2ccc(B(O)O)cc21.

What is the InChIKey of tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid?

The InChIKey is SDEZCTYZUNOWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.C21H23N3O2.C16H16N4O.C14H18BrNO3.C8H9BN2O2.C4H8O2/c1-22(2,3)28-21(26)8-16-12-27-13-19-17(10-23-11-18(16)19)14-5-6-15-9-24-25(4)20(15)7-14;1-13(2)21(25)7-16-11-26-12-19-17(9-22-10-18(16)19)14-4-5-15-8-23-24(3)20(15)6-14;1-20-16-4-10(2-3-11(16)5-19-20)12-6-18-7-13-14(12)8-21-9-15(13)17;1-14(2,3)19-13(17)4-9-7-18-8-11-10(9)5-16-6-12(11)15;1-11-8-4-7(9(12)13)3-2-6(8)5-10-11;1-3(2)4(5)6/h5-7,9-11,16H,8,12-13H2,1-4H3;4-6,8-10,13,16H,7,11-12H2,1-3H3;2-7,15H,8-9,17H2,1H3;5-6,9H,4,7-8H2,1-3H3;2-5,12-13H,1H3;3H,1-2H3,(H,5,6).

What are the key properties of tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid?

tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid has a molecular weight of 1601.52 g/mol, XLogP of 13.18, 12 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl)acetate;tert-butyl 2-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]acetate;(1-methylindazol-6-yl)boronic acid;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-amine;3-methyl-1-[8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-yl]butan-2-one;2-methylpropanoic acid is sourced from PubChem (CID 160802074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).