4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile

C26H19N3O3 — CID 90131149

IUPAC4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile
SMILESCOc1cc2cncc(Cc3ccc4oc(-c5ccc(C#N)cc5)nc4c3)c2cc1OC
InChIInChI=1S/C26H19N3O3/c1-30-24-11-20-15-28-14-19(21(20)12-25(24)31-2)9-17-5-8-23-22(10-17)29-26(32-23)18-6-3-16(13-27)4-7-18/h3-8,10-12,14-15H,9H2,1-2H3
InChIKeyCIRGACJAYILIAN-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.52
Rot. Bonds5

About 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile

4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile (PubChem CID 90131149) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile
PubChem CID90131149
Molecular FormulaC26H19N3O3
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC Name4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile
SMILESCOc1cc2cncc(Cc3ccc4oc(-c5ccc(C#N)cc5)nc4c3)c2cc1OC
InChIInChI=1S/C26H19N3O3/c1-30-24-11-20-15-28-14-19(21(20)12-25(24)31-2)9-17-5-8-23-22(10-17)29-26(32-23)18-6-3-16(13-27)4-7-18/h3-8,10-12,14-15H,9H2,1-2H3
InChIKeyCIRGACJAYILIAN-UHFFFAOYSA-N
XLogP5.52
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile (CID 90131149) is 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile is COc1cc2cncc(Cc3ccc4oc(-c5ccc(C#N)cc5)nc4c3)c2cc1OC.
What is the InChIKey of 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile?
The InChIKey is CIRGACJAYILIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3/c1-30-24-11-20-15-28-14-19(21(20)12-25(24)31-2)9-17-5-8-23-22(10-17)29-26(32-23)18-6-3-16(13-27)4-7-18/h3-8,10-12,14-15H,9H2,1-2H3.
What are the key properties of 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile?
4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile has a molecular weight of 421.46 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile is sourced from PubChem (CID 90131149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).