dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C20H29NO4 — CID 141497977

IUPACdicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OC1CCCCC1)C1C2C=CC(N2)C1C(=O)OC1CCCCC1
InChIInChI=1S/C20H29NO4/c22-19(24-13-7-3-1-4-8-13)17-15-11-12-16(21-15)18(17)20(23)25-14-9-5-2-6-10-14/h11-18,21H,1-10H2
InChIKeyZTRMVVDGGDPQNV-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.88
Rot. Bonds4

About dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497977) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497977
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Namedicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESO=C(OC1CCCCC1)C1C2C=CC(N2)C1C(=O)OC1CCCCC1
InChIInChI=1S/C20H29NO4/c22-19(24-13-7-3-1-4-8-13)17-15-11-12-16(21-15)18(17)20(23)25-14-9-5-2-6-10-14/h11-18,21H,1-10H2
InChIKeyZTRMVVDGGDPQNV-UHFFFAOYSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate 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 dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497977) is dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is O=C(OC1CCCCC1)C1C2C=CC(N2)C1C(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is ZTRMVVDGGDPQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c22-19(24-13-7-3-1-4-8-13)17-15-11-12-16(21-15)18(17)20(23)25-14-9-5-2-6-10-14/h11-18,21H,1-10H2.
What are the key properties of dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).