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

C26H22N2O4 — CID 90117735

IUPAC[3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol
SMILESCOc1cc2cncc(Cc3ccc4oc(-c5cccc(CO)c5)nc4c3)c2cc1OC
InChIInChI=1S/C26H22N2O4/c1-30-24-11-20-14-27-13-19(21(20)12-25(24)31-2)8-16-6-7-23-22(10-16)28-26(32-23)18-5-3-4-17(9-18)15-29/h3-7,9-14,29H,8,15H2,1-2H3
InChIKeyPTHWXJMHUUCICG-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.14
Rot. Bonds6

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

[3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol (PubChem CID 90117735) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is [3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol
PubChem CID90117735
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name[3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol
SMILESCOc1cc2cncc(Cc3ccc4oc(-c5cccc(CO)c5)nc4c3)c2cc1OC
InChIInChI=1S/C26H22N2O4/c1-30-24-11-20-14-27-13-19(21(20)12-25(24)31-2)8-16-6-7-23-22(10-16)28-26(32-23)18-5-3-4-17(9-18)15-29/h3-7,9-14,29H,8,15H2,1-2H3
InChIKeyPTHWXJMHUUCICG-UHFFFAOYSA-N
XLogP5.14
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol?
The IUPAC name of [3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol (CID 90117735) is [3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol?
The canonical SMILES for [3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol is COc1cc2cncc(Cc3ccc4oc(-c5cccc(CO)c5)nc4c3)c2cc1OC.
What is the InChIKey of [3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol?
The InChIKey is PTHWXJMHUUCICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-30-24-11-20-14-27-13-19(21(20)12-25(24)31-2)8-16-6-7-23-22(10-16)28-26(32-23)18-5-3-4-17(9-18)15-29/h3-7,9-14,29H,8,15H2,1-2H3.
What are the key properties of [3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol?
[3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol has a molecular weight of 426.47 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]phenyl]methanol is sourced from PubChem (CID 90117735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).