4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate

C39H46N6O5 — CID 159215852

IUPAC4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate
SMILESCCCC(O)(CCC)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12
InChIInChI=1S/C22H29N3O2.C17H17N3O3/c1-5-9-22(26,10-6-2)17-11-16(19-13(3)25-27-14(19)4)12-18-20(17)24-21(23-18)15-7-8-15;1-8-14(9(2)23-20-8)11-6-12(17(21)22-3)15-13(7-11)18-16(19-15)10-4-5-10/h11-12,15,26H,5-10H2,1-4H3,(H,23,24);6-7,10H,4-5H2,1-3H3,(H,18,19)
InChIKeyKRBAALGKUJZJDJ-UHFFFAOYSA-N
MW678.83 g/mol
LogP9.00
Rot. Bonds10

About 4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate

4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate (PubChem CID 159215852) has the molecular formula C39H46N6O5 and a molecular weight of 678.83 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate
PubChem CID159215852
Molecular FormulaC39H46N6O5
Molecular Weight678.83 g/mol
Exact Mass678.35
IUPAC Name4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate
SMILESCCCC(O)(CCC)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12
InChIInChI=1S/C22H29N3O2.C17H17N3O3/c1-5-9-22(26,10-6-2)17-11-16(19-13(3)25-27-14(19)4)12-18-20(17)24-21(23-18)15-7-8-15;1-8-14(9(2)23-20-8)11-6-12(17(21)22-3)15-13(7-11)18-16(19-15)10-4-5-10/h11-12,15,26H,5-10H2,1-4H3,(H,23,24);6-7,10H,4-5H2,1-3H3,(H,18,19)
InChIKeyKRBAALGKUJZJDJ-UHFFFAOYSA-N
XLogP9.00
TPSA155.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2,4-dimethylpentan-3-ol;4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;4-(2-cyclopropyl-7-heptan-4-yl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[2-cyclopropyl-7-[(E)-hept-3-en-4-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 159999145
4-[2-cyclopropyl-7-(1-phenylethenyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;ethane
CID 144744361
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-3-ylmethanol
CID 86281212
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-2-ylmethanol
CID 86281214
2-cyclopropyl-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-1-pyridin-2-ylethanol
CID 144744305
1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-2-methyl-5-(methylideneamino)-1-(1,3-oxazol-2-yl)penta-2,4-dien-1-ol
CID 123141783
3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol
CID 144744249
(4-aminophenyl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol
CID 140922108
methyl 2-amino-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate;methyl 1-benzyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazole-4-carboxylate;methyl 3-benzyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-3-ium-4-carboxylate;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazole-4-carboxylate
CID 158111242
carbanide;4-(2-cyclopropyl-7-heptan-4-yl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;4-[2-cyclopropyl-7-[(E)-hept-3-en-4-yl]-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;ethanol;palladium
CID 157429743
N-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-N-ethanimidoylethanimidamide
CID 144744368
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(5H-1,4-diazepin-3-yl)-pyrazin-2-ylmethanol
CID 144744280

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of 4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate (CID 159215852) is 4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for 4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for 4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate is CCCC(O)(CCC)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.
What is the InChIKey of 4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate?
The InChIKey is KRBAALGKUJZJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.C17H17N3O3/c1-5-9-22(26,10-6-2)17-11-16(19-13(3)25-27-14(19)4)12-18-20(17)24-21(23-18)15-7-8-15;1-8-14(9(2)23-20-8)11-6-12(17(21)22-3)15-13(7-11)18-16(19-15)10-4-5-10/h11-12,15,26H,5-10H2,1-4H3,(H,23,24);6-7,10H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate?
4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate has a molecular weight of 678.83 g/mol, XLogP of 9.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]heptan-4-ol;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 159215852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).