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

C60H68BBrN10O9 — CID 161122190

IUPACtert-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
SMILESCC(C)(C)OC(=O)CC1COCc2c(Br)cncc21.Cn1ncc2ccc(-c3cncc4c3COCC4CC(=O)OC(C)(C)C)cc21.Cn1ncc2ccc(-c3cncc4c3COCC4N)cc21.Cn1ncc2ccc(B(O)O)cc21
InChIInChI=1S/C22H25N3O3.C16H16N4O.C14H18BrNO3.C8H9BN2O2/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;1-20-16-4-10(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/h5-7,9-11,16H,8,12-13H2,1-4H3;2-7,15H,8-9,17H2,1H3;5-6,9H,4,7-8H2,1-3H3;2-5,12-13H,1H3
InChIKeyULCDDYLDXRWBKE-UHFFFAOYSA-N
MW1163.98 g/mol
LogP8.59
Rot. Bonds7

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

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 (PubChem CID 161122190) has the molecular formula C60H68BBrN10O9 and a molecular weight of 1163.98 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.

Molecular Properties

Compound Nametert-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
PubChem CID161122190
Molecular FormulaC60H68BBrN10O9
Molecular Weight1163.98 g/mol
Exact Mass1162.44
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)CC1COCc2c(Br)cncc21.Cn1ncc2ccc(-c3cncc4c3COCC4CC(=O)OC(C)(C)C)cc21.Cn1ncc2ccc(-c3cncc4c3COCC4N)cc21.Cn1ncc2ccc(B(O)O)cc21
InChIInChI=1S/C22H25N3O3.C16H16N4O.C14H18BrNO3.C8H9BN2O2/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;1-20-16-4-10(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/h5-7,9-11,16H,8,12-13H2,1-4H3;2-7,15H,8-9,17H2,1H3;5-6,9H,4,7-8H2,1-3H3;2-5,12-13H,1H3
InChIKeyULCDDYLDXRWBKE-UHFFFAOYSA-N
XLogP8.59
TPSA238.90 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.98
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 161122190) 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.
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?
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 is CC(C)(C)OC(=O)CC1COCc2c(Br)cncc21.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?
The InChIKey is ULCDDYLDXRWBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.C16H16N4O.C14H18BrNO3.C8H9BN2O2/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;1-20-16-4-10(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/h5-7,9-11,16H,8,12-13H2,1-4H3;2-7,15H,8-9,17H2,1H3;5-6,9H,4,7-8H2,1-3H3;2-5,12-13H,1H3.
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?
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 has a molecular weight of 1163.98 g/mol, XLogP of 8.59, 7 rotatable bonds, 3 hydrogen bond donors, and 19 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 is sourced from PubChem (CID 161122190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).