2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

C24H23NO2 — CID 15171846

IUPAC2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C#Cc1cncc3ccccc13)O2
InChIInChI=1S/C24H23NO2/c1-15-16(2)23-20(17(3)22(15)26)10-12-24(4,27-23)11-9-19-14-25-13-18-7-5-6-8-21(18)19/h5-8,13-14,26H,10,12H2,1-4H3
InChIKeyGAAMHBXBQOYLEI-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.00
Rot. Bonds

About 2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (PubChem CID 15171846) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
PubChem CID15171846
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Name2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C#Cc1cncc3ccccc13)O2
InChIInChI=1S/C24H23NO2/c1-15-16(2)23-20(17(3)22(15)26)10-12-24(4,27-23)11-9-19-14-25-13-18-7-5-6-8-21(18)19/h5-8,13-14,26H,10,12H2,1-4H3
InChIKeyGAAMHBXBQOYLEI-UHFFFAOYSA-N
XLogP5.00
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The IUPAC name of 2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (CID 15171846) is 2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CCC(C)(C#Cc1cncc3ccccc13)O2.
What is the InChIKey of 2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The InChIKey is GAAMHBXBQOYLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2/c1-15-16(2)23-20(17(3)22(15)26)10-12-24(4,27-23)11-9-19-14-25-13-18-7-5-6-8-21(18)19/h5-8,13-14,26H,10,12H2,1-4H3.
What are the key properties of 2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol has a molecular weight of 357.45 g/mol, XLogP of 5.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isoquinolin-4-ylethynyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 15171846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).