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

C27H22N2O5 — CID 90131153

IUPACmethyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc3cc(Cc4cncc5cc(OC)c(OC)cc45)ccc3o2)c1
InChIInChI=1S/C27H22N2O5/c1-31-24-12-20-15-28-14-19(21(20)13-25(24)32-2)9-16-7-8-23-22(10-16)29-26(34-23)17-5-4-6-18(11-17)27(30)33-3/h4-8,10-15H,9H2,1-3H3
InChIKeyYQVWQXKZZVNCNE-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.44
Rot. Bonds6

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

methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate (PubChem CID 90131153) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
PubChem CID90131153
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Namemethyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc3cc(Cc4cncc5cc(OC)c(OC)cc45)ccc3o2)c1
InChIInChI=1S/C27H22N2O5/c1-31-24-12-20-15-28-14-19(21(20)13-25(24)32-2)9-16-7-8-23-22(10-16)29-26(34-23)17-5-4-6-18(11-17)27(30)33-3/h4-8,10-15H,9H2,1-3H3
InChIKeyYQVWQXKZZVNCNE-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

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

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Related Compounds

ethane;methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
CID 144620321
4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene
CID 144620315
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate
CID 67279845
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate
CID 67890566
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxybenzamide
CID 1364095
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138940
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 17027173
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-4-carboxamide
CID 777133

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate (CID 90131153) is methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate is COC(=O)c1cccc(-c2nc3cc(Cc4cncc5cc(OC)c(OC)cc45)ccc3o2)c1.
What is the InChIKey of methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate?
The InChIKey is YQVWQXKZZVNCNE-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)9-16-7-8-23-22(10-16)29-26(34-23)17-5-4-6-18(11-17)27(30)33-3/h4-8,10-15H,9H2,1-3H3.
What are the key properties of methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate?
methyl 3-[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 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate is sourced from PubChem (CID 90131153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).