4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole

C25H22N4O — CID 86301666

IUPAC4-[2-cyclopropyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCC1=C(C2=C(C=C1)N=CC=C2)C3=C4C(=CC(=C3)C5=C(ON=C5C)C)NC(=N4)C6CC6
InChIInChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
InChIKeyKHQQNXFBTALTQF-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.20
Rot. Bonds3

About 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole

4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole (PubChem CID 86301666) has the molecular formula C25H22N4O and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-[2-cyclopropyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
PubChem CID86301666
Molecular FormulaC25H22N4O
Molecular Weight394.50 g/mol
Exact Mass394.18
IUPAC Name4-[2-cyclopropyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCC1=C(C2=C(C=C1)N=CC=C2)C3=C4C(=CC(=C3)C5=C(ON=C5C)C)NC(=N4)C6CC6
InChIInChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
InChIKeyKHQQNXFBTALTQF-UHFFFAOYSA-N
XLogP5.20
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity626

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole with MolForge

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Related Compounds

Alobresib
CID 86281210
CID 139339317
CID 139339317
6-(3,5-dimethylisoxazol-4-yl)-4-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 86296389
1-benzyl-6-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazol-4-amine
CID 86566737
4-(2-cyclopropyl-4-(3-methyl-5-phenyl-1H-pyrazol-4-yl)-1H-benzo[d]imidazol-6-yl)-3,5-dimethylisoxazole
CID 117689397
4,4'-(2-Cyclopropyl-1H-benzo[d]imidazole-4,6-diyl)bis(3,5-dimethylisoxazole)
CID 117689648
2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide
CID 162717037
Parp1/brd4-IN-1
CID 162717039
2-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl]acetyl]-1H-benzimidazole-4-carboxamide
CID 162717041
2-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 162717042
4-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]-3,5-dimethyl-1,2-oxazole
CID 168281528
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine
CID 3233045

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole?
The IUPAC name of 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole (CID 86301666) is 4-[2-cyclopropyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole?
The canonical SMILES for 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole is CC1=C(C2=C(C=C1)N=CC=C2)C3=C4C(=CC(=C3)C5=C(ON=C5C)C)NC(=N4)C6CC6.
What is the InChIKey of 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole?
The InChIKey is KHQQNXFBTALTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28).
What are the key properties of 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole?
4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole has a molecular weight of 394.50 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole is sourced from PubChem (CID 86301666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).