1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol

C17H18N2O2S — CID 135765466

IUPAC1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol
SMILESCOc1ccc2c(C(C)(C)C)nc(-c3nccs3)c(O)c2c1
InChIInChI=1S/C17H18N2O2S/c1-17(2,3)15-11-6-5-10(21-4)9-12(11)14(20)13(19-15)16-18-7-8-22-16/h5-9,20H,1-4H3
InChIKeyHYDPZHVMOCUYEN-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.37
Rot. Bonds2

About 1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol

1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol (PubChem CID 135765466) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol.

Molecular Properties

Compound Name1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol
PubChem CID135765466
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol
SMILESCOc1ccc2c(C(C)(C)C)nc(-c3nccs3)c(O)c2c1
InChIInChI=1S/C17H18N2O2S/c1-17(2,3)15-11-6-5-10(21-4)9-12(11)14(20)13(19-15)16-18-7-8-22-16/h5-9,20H,1-4H3
InChIKeyHYDPZHVMOCUYEN-UHFFFAOYSA-N
XLogP4.37
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol?
The IUPAC name of 1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol (CID 135765466) is 1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol.
What is the SMILES notation for 1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol?
The canonical SMILES for 1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol is COc1ccc2c(C(C)(C)C)nc(-c3nccs3)c(O)c2c1.
What is the InChIKey of 1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol?
The InChIKey is HYDPZHVMOCUYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-17(2,3)15-11-6-5-10(21-4)9-12(11)14(20)13(19-15)16-18-7-8-22-16/h5-9,20H,1-4H3.
What are the key properties of 1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol?
1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol has a molecular weight of 314.41 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-methoxy-3-(1,3-thiazol-2-yl)isoquinolin-4-ol is sourced from PubChem (CID 135765466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).