2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole

C35H20N10O3 — CID 141151092

IUPAC2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESc1ccc2c(-n3c(-c4ncc[nH]4)nc4c(-c5cc[nH]n5)c(-c5nc6ccccc6o5)c(-c5ccon5)c(-c5ncco5)c43)nccc2c1
InChIInChI=1S/C35H20N10O3/c1-2-6-20-19(5-1)9-12-38-32(20)45-30-28(34-39-16-18-46-34)25(23-11-17-47-44-23)27(35-41-21-7-3-4-8-24(21)48-35)26(22-10-13-40-43-22)29(30)42-33(45)31-36-14-15-37-31/h1-18H,(H,36,37)(H,40,43)
InChIKeyYZAFUECPBWFYHQ-UHFFFAOYSA-N
MW628.61 g/mol
LogP7.47
Rot. Bonds6

About 2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole

2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 141151092) has the molecular formula C35H20N10O3 and a molecular weight of 628.61 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID141151092
Molecular FormulaC35H20N10O3
Molecular Weight628.61 g/mol
Exact Mass628.17
IUPAC Name2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESc1ccc2c(-n3c(-c4ncc[nH]4)nc4c(-c5cc[nH]n5)c(-c5nc6ccccc6o5)c(-c5ccon5)c(-c5ncco5)c43)nccc2c1
InChIInChI=1S/C35H20N10O3/c1-2-6-20-19(5-1)9-12-38-32(20)45-30-28(34-39-16-18-46-34)25(23-11-17-47-44-23)27(35-41-21-7-3-4-8-24(21)48-35)26(22-10-13-40-43-22)29(30)42-33(45)31-36-14-15-37-31/h1-18H,(H,36,37)(H,40,43)
InChIKeyYZAFUECPBWFYHQ-UHFFFAOYSA-N
XLogP7.47
TPSA166.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole with MolForge

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Related Compounds

US11767323, Example 26
CID 169429052
N-[5-[4-fluoro-7-[4-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 145032836
(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2R)-oxolan-2-yl]methoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176800130
(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]-2-[[(2S)-oxolan-2-yl]methoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 176800217
(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 178180440
2-[2-[2-[2-[3-[2-[3-[2-[3-[2-[5-(9H-carbazol-1-yl)-6-dibenzofuran-1-yl-7-pyridin-2-yl-3H-benzimidazol-4-yl]-1-benzofuran-3-yl]-2H-isoindol-1-yl]quinazolin-4-yl]quinoxalin-2-yl]pyrimidin-4-yl]-1H-indazol-4-yl]furan-3-yl]thiophen-3-yl]-1H-pyrrol-3-yl]-1,3-oxazole
CID 91005795
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxymethyl]imidazol-1-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 132025415
4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxymethyl]imidazol-1-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
CID 132025528
N-(1H-indazol-5-yl)-4-methoxy-7-[[6-[4-methoxy-2-[4-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-yl]methyl]-5-(2-methyl-1,3-benzoxazol-6-yl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 132033731
N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]furan-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 137099571
N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137387851
2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole
CID 140970769

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole (CID 141151092) is 2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole is c1ccc2c(-n3c(-c4ncc[nH]4)nc4c(-c5cc[nH]n5)c(-c5nc6ccccc6o5)c(-c5ccon5)c(-c5ncco5)c43)nccc2c1.
What is the InChIKey of 2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is YZAFUECPBWFYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N10O3/c1-2-6-20-19(5-1)9-12-38-32(20)45-30-28(34-39-16-18-46-34)25(23-11-17-47-44-23)27(35-41-21-7-3-4-8-24(21)48-35)26(22-10-13-40-43-22)29(30)42-33(45)31-36-14-15-37-31/h1-18H,(H,36,37)(H,40,43).
What are the key properties of 2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole?
2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 628.61 g/mol, XLogP of 7.47, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-2-yl)-1-isoquinolin-1-yl-6-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-4-(1H-pyrazol-3-yl)benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 141151092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).