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

C27H22N2O5 — CID 74538931

IUPACmethyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(Cc4cncc5cc(OC)c(OC)cc45)ccc3o2)cc1
InChIInChI=1S/C27H22N2O5/c1-31-24-12-20-15-28-14-19(21(20)13-25(24)32-2)10-16-4-9-23-22(11-16)29-26(34-23)17-5-7-18(8-6-17)27(30)33-3/h4-9,11-15H,10H2,1-3H3
InChIKeyWUUYTBRAERHWHG-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.44
Rot. Bonds6

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

methyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate (PubChem CID 74538931) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
PubChem CID74538931
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Namemethyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(Cc4cncc5cc(OC)c(OC)cc45)ccc3o2)cc1
InChIInChI=1S/C27H22N2O5/c1-31-24-12-20-15-28-14-19(21(20)13-25(24)32-2)10-16-4-9-23-22(11-16)29-26(34-23)17-5-7-18(8-6-17)27(30)33-3/h4-9,11-15H,10H2,1-3H3
InChIKeyWUUYTBRAERHWHG-UHFFFAOYSA-N
XLogP5.44
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate (CID 74538931) is methyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc3cc(Cc4cncc5cc(OC)c(OC)cc45)ccc3o2)cc1.
What is the InChIKey of methyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate?
The InChIKey is WUUYTBRAERHWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-31-24-12-20-15-28-14-19(21(20)13-25(24)32-2)10-16-4-9-23-22(11-16)29-26(34-23)17-5-7-18(8-6-17)27(30)33-3/h4-9,11-15H,10H2,1-3H3.
What are the key properties of methyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate?
methyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate has a molecular weight of 454.48 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate is sourced from PubChem (CID 74538931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).