4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene

C43H49N3O4 — CID 144620315

IUPAC4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene
SMILESC=C(C)C(=C)OC.CC.CC.COc1cc2cncc(Cc3ccc4oc(-c5ccc(C#N)cc5)nc4c3)c2cc1OC.Cc1ccccc1
InChIInChI=1S/C26H19N3O3.C7H8.C6H10O.2C2H6/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;1-7-5-3-2-4-6-7;1-5(2)6(3)7-4;2*1-2/h3-8,10-12,14-15H,9H2,1-2H3;2-6H,1H3;1,3H2,2,4H3;2*1-2H3
InChIKeyCLMGOIGPZQDCQC-UHFFFAOYSA-N
MW671.88 g/mol
LogP11.29
Rot. Bonds7

About 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene

4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene (PubChem CID 144620315) has the molecular formula C43H49N3O4 and a molecular weight of 671.88 g/mol. Its IUPAC name is 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene.

Molecular Properties

Compound Name4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene
PubChem CID144620315
Molecular FormulaC43H49N3O4
Molecular Weight671.88 g/mol
Exact Mass671.37
IUPAC Name4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene
SMILESC=C(C)C(=C)OC.CC.CC.COc1cc2cncc(Cc3ccc4oc(-c5ccc(C#N)cc5)nc4c3)c2cc1OC.Cc1ccccc1
InChIInChI=1S/C26H19N3O3.C7H8.C6H10O.2C2H6/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;1-7-5-3-2-4-6-7;1-5(2)6(3)7-4;2*1-2/h3-8,10-12,14-15H,9H2,1-2H3;2-6H,1H3;1,3H2,2,4H3;2*1-2H3
InChIKeyCLMGOIGPZQDCQC-UHFFFAOYSA-N
XLogP11.29
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
CID 144620321
methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
CID 90131153
2-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetic acid
CID 82036585
2-amino-4-[(6,7-dimethoxyisoquinolin-4-yl)methyl]phenol;ethane
CID 144620268
2-(3,4-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 3159469
1-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-N-methylmethanamine
CID 82357631
2-[3-methoxy-4-(pyridin-3-ylmethyl)phenyl]-1,3-benzoxazole
CID 10236648
[2-(3-amino-4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanol
CID 83970982
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848128
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
CID 1160387
4-[2-(4-methoxyphenyl)-3,5-diphenylfuro[3,2-f][1]benzofuran-6-yl]benzonitrile
CID 10391863
2-[4-(2-methoxyphenyl)phenyl]-1,3-benzoxazol-5-ol
CID 118228942

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene?
The IUPAC name of 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) is 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene.
What is the SMILES notation for 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene?
The canonical SMILES for 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene is C=C(C)C(=C)OC.CC.CC.COc1cc2cncc(Cc3ccc4oc(-c5ccc(C#N)cc5)nc4c3)c2cc1OC.Cc1ccccc1.
What is the InChIKey of 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene?
The InChIKey is CLMGOIGPZQDCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3.C7H8.C6H10O.2C2H6/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;1-7-5-3-2-4-6-7;1-5(2)6(3)7-4;2*1-2/h3-8,10-12,14-15H,9H2,1-2H3;2-6H,1H3;1,3H2,2,4H3;2*1-2H3.
What are the key properties of 4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene?
4-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzonitrile;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene has a molecular weight of 671.88 g/mol, XLogP of 11.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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;ethane;2-methoxy-3-methylbuta-1,3-diene;toluene is sourced from PubChem (CID 144620315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).