[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate

C21H25NO3 — CID 6270264

IUPAC[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate
SMILESCOc1ccc2c(c1)CC/C2=N\OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25NO3/c1-24-17-3-4-18-16(9-17)2-5-19(18)22-25-20(23)21-10-13-6-14(11-21)8-15(7-13)12-21/h3-4,9,13-15H,2,5-8,10-12H2,1H3/b22-19+
InChIKeyCUFLJWWCWDOMKX-ZBJSNUHESA-N
MW339.44 g/mol
LogP4.11
Rot. Bonds3

About [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate

[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate (PubChem CID 6270264) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate
PubChem CID6270264
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate
SMILESCOc1ccc2c(c1)CC/C2=N\OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25NO3/c1-24-17-3-4-18-16(9-17)2-5-19(18)22-25-20(23)21-10-13-6-14(11-21)8-15(7-13)12-21/h3-4,9,13-15H,2,5-8,10-12H2,1H3/b22-19+
InChIKeyCUFLJWWCWDOMKX-ZBJSNUHESA-N
XLogP4.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate 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 [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate?
The IUPAC name of [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate (CID 6270264) is [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate.
What is the SMILES notation for [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate?
The canonical SMILES for [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate is COc1ccc2c(c1)CC/C2=N\OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate?
The InChIKey is CUFLJWWCWDOMKX-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H25NO3/c1-24-17-3-4-18-16(9-17)2-5-19(18)22-25-20(23)21-10-13-6-14(11-21)8-15(7-13)12-21/h3-4,9,13-15H,2,5-8,10-12H2,1H3/b22-19+.
What are the key properties of [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate?
[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino] adamantane-1-carboxylate is sourced from PubChem (CID 6270264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).