8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol

C45H52BBrF3N5O11S — CID 158555276

IUPAC8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol
SMILESCC1(C)OB(c2cncc3c2COCC3O)OC1(C)C.N#CC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.N#CC1CC=C(c2cncc3c2COCC3O)CC1.OC1COCc2c(Br)cncc21
InChIInChI=1S/C15H16N2O2.C14H20BNO4.C8H8BrNO2.C8H8F3NO3S/c16-5-10-1-3-11(4-2-10)12-6-17-7-13-14(12)8-19-9-15(13)18;1-13(2)14(3,4)20-15(19-13)11-6-16-5-9-10(11)7-18-8-12(9)17;9-7-2-10-1-5-6(7)3-12-4-8(5)11;9-8(10,11)16(13,14)15-7-3-1-6(5-12)2-4-7/h3,6-7,10,15,18H,1-2,4,8-9H2;5-6,12,17H,7-8H2,1-4H3;1-2,8,11H,3-4H2;3,6H,1-2,4H2
InChIKeyHQFFATNMSAKWSN-UHFFFAOYSA-N
MW1018.71 g/mol
LogP6.76
Rot. Bonds4

About 8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol

8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol (PubChem CID 158555276) has the molecular formula C45H52BBrF3N5O11S and a molecular weight of 1018.71 g/mol. Its IUPAC name is 8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol.

Molecular Properties

Compound Name8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol
PubChem CID158555276
Molecular FormulaC45H52BBrF3N5O11S
Molecular Weight1018.71 g/mol
Exact Mass1017.26
IUPAC Name8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol
SMILESCC1(C)OB(c2cncc3c2COCC3O)OC1(C)C.N#CC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.N#CC1CC=C(c2cncc3c2COCC3O)CC1.OC1COCc2c(Br)cncc21
InChIInChI=1S/C15H16N2O2.C14H20BNO4.C8H8BrNO2.C8H8F3NO3S/c16-5-10-1-3-11(4-2-10)12-6-17-7-13-14(12)8-19-9-15(13)18;1-13(2)14(3,4)20-15(19-13)11-6-16-5-9-10(11)7-18-8-12(9)17;9-7-2-10-1-5-6(7)3-12-4-8(5)11;9-8(10,11)16(13,14)15-7-3-1-6(5-12)2-4-7/h3,6-7,10,15,18H,1-2,4,8-9H2;5-6,12,17H,7-8H2,1-4H3;1-2,8,11H,3-4H2;3,6H,1-2,4H2
InChIKeyHQFFATNMSAKWSN-UHFFFAOYSA-N
XLogP6.76
TPSA236.46 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.71
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol?
The IUPAC name of 8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol (CID 158555276) is 8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol.
What is the SMILES notation for 8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol?
The canonical SMILES for 8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol is CC1(C)OB(c2cncc3c2COCC3O)OC1(C)C.N#CC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.N#CC1CC=C(c2cncc3c2COCC3O)CC1.OC1COCc2c(Br)cncc21.
What is the InChIKey of 8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol?
The InChIKey is HQFFATNMSAKWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2.C14H20BNO4.C8H8BrNO2.C8H8F3NO3S/c16-5-10-1-3-11(4-2-10)12-6-17-7-13-14(12)8-19-9-15(13)18;1-13(2)14(3,4)20-15(19-13)11-6-16-5-9-10(11)7-18-8-12(9)17;9-7-2-10-1-5-6(7)3-12-4-8(5)11;9-8(10,11)16(13,14)15-7-3-1-6(5-12)2-4-7/h3,6-7,10,15,18H,1-2,4,8-9H2;5-6,12,17H,7-8H2,1-4H3;1-2,8,11H,3-4H2;3,6H,1-2,4H2.
What are the key properties of 8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol?
8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol has a molecular weight of 1018.71 g/mol, XLogP of 6.76, 4 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;(4-cyanocyclohexen-1-yl) trifluoromethanesulfonate;4-(4-hydroxy-3,4-dihydro-1H-pyrano[4,3-c]pyridin-8-yl)cyclohex-3-ene-1-carbonitrile;8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol is sourced from PubChem (CID 158555276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).