4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane

C26H47N — CID 134200332

IUPAC4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane
SMILESCC(CC1CC2(CC2)C(C(C)(C)C)N1C(C)(C)C)C1CCC=C1C(C)(C)C
InChIInChI=1S/C26H47N/c1-18(20-12-11-13-21(20)23(2,3)4)16-19-17-26(14-15-26)22(24(5,6)7)27(19)25(8,9)10/h13,18-20,22H,11-12,14-17H2,1-10H3
InChIKeyCNQXPBYCCGYABB-UHFFFAOYSA-N
MW373.67 g/mol
LogP7.46
Rot. Bonds3

About 4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane

4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane (PubChem CID 134200332) has the molecular formula C26H47N and a molecular weight of 373.67 g/mol. Its IUPAC name is 4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane
PubChem CID134200332
Molecular FormulaC26H47N
Molecular Weight373.67 g/mol
Exact Mass373.37
IUPAC Name4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane
SMILESCC(CC1CC2(CC2)C(C(C)(C)C)N1C(C)(C)C)C1CCC=C1C(C)(C)C
InChIInChI=1S/C26H47N/c1-18(20-12-11-13-21(20)23(2,3)4)16-19-17-26(14-15-26)22(24(5,6)7)27(19)25(8,9)10/h13,18-20,22H,11-12,14-17H2,1-10H3
InChIKeyCNQXPBYCCGYABB-UHFFFAOYSA-N
XLogP7.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.67
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane 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 4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane?
The IUPAC name of 4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane (CID 134200332) is 4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for 4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for 4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane is CC(CC1CC2(CC2)C(C(C)(C)C)N1C(C)(C)C)C1CCC=C1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane?
The InChIKey is CNQXPBYCCGYABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N/c1-18(20-12-11-13-21(20)23(2,3)4)16-19-17-26(14-15-26)22(24(5,6)7)27(19)25(8,9)10/h13,18-20,22H,11-12,14-17H2,1-10H3.
What are the key properties of 4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane?
4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane has a molecular weight of 373.67 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-6-[2-(2-tert-butylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 134200332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).