4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate

C46H72N6O6 — CID 158145572

IUPAC4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate
SMILESCc1cc(C)n(C(=O)NC2CCC(CC3CCC(CC(=O)OCCCCOC(=O)CC4CCC(CC5CCC(NC(=O)n6nc(C)cc6C)CC5)CC4)CC3)CC2)n1
InChIInChI=1S/C46H72N6O6/c1-31-25-33(3)51(49-31)45(55)47-41-19-15-37(16-20-41)27-35-7-11-39(12-8-35)29-43(53)57-23-5-6-24-58-44(54)30-40-13-9-36(10-14-40)28-38-17-21-42(22-18-38)48-46(56)52-34(4)26-32(2)50-52/h25-26,35-42H,5-24,27-30H2,1-4H3,(H,47,55)(H,48,56)
InChIKeyAVFQZEKFEUNQKB-UHFFFAOYSA-N
MW805.12 g/mol
LogP9.29
Rot. Bonds15

About 4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate

4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate (PubChem CID 158145572) has the molecular formula C46H72N6O6 and a molecular weight of 805.12 g/mol. Its IUPAC name is 4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Name4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate
PubChem CID158145572
Molecular FormulaC46H72N6O6
Molecular Weight805.12 g/mol
Exact Mass804.55
IUPAC Name4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate
SMILESCc1cc(C)n(C(=O)NC2CCC(CC3CCC(CC(=O)OCCCCOC(=O)CC4CCC(CC5CCC(NC(=O)n6nc(C)cc6C)CC5)CC4)CC3)CC2)n1
InChIInChI=1S/C46H72N6O6/c1-31-25-33(3)51(49-31)45(55)47-41-19-15-37(16-20-41)27-35-7-11-39(12-8-35)29-43(53)57-23-5-6-24-58-44(54)30-40-13-9-36(10-14-40)28-38-17-21-42(22-18-38)48-46(56)52-34(4)26-32(2)50-52/h25-26,35-42H,5-24,27-30H2,1-4H3,(H,47,55)(H,48,56)
InChIKeyAVFQZEKFEUNQKB-UHFFFAOYSA-N
XLogP9.29
TPSA146.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.12
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate?
The IUPAC name of 4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate (CID 158145572) is 4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate.
What is the SMILES notation for 4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate?
The canonical SMILES for 4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate is Cc1cc(C)n(C(=O)NC2CCC(CC3CCC(CC(=O)OCCCCOC(=O)CC4CCC(CC5CCC(NC(=O)n6nc(C)cc6C)CC5)CC4)CC3)CC2)n1.
What is the InChIKey of 4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate?
The InChIKey is AVFQZEKFEUNQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N6O6/c1-31-25-33(3)51(49-31)45(55)47-41-19-15-37(16-20-41)27-35-7-11-39(12-8-35)29-43(53)57-23-5-6-24-58-44(54)30-40-13-9-36(10-14-40)28-38-17-21-42(22-18-38)48-46(56)52-34(4)26-32(2)50-52/h25-26,35-42H,5-24,27-30H2,1-4H3,(H,47,55)(H,48,56).
What are the key properties of 4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate?
4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate has a molecular weight of 805.12 g/mol, XLogP of 9.29, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetyl]oxybutyl 2-[4-[[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]cyclohexyl]methyl]cyclohexyl]acetate is sourced from PubChem (CID 158145572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).