5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane

C27H50N2S — CID 138475364

IUPAC5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane
SMILESCSC(C)N1CCC2(CC2)C1C(C)(C)CC1CC12CC(C(C)(C)C)N(C(C)(C)C)C2
InChIInChI=1S/C27H50N2S/c1-19(30-10)28-14-13-26(11-12-26)22(28)25(8,9)15-20-16-27(20)17-21(23(2,3)4)29(18-27)24(5,6)7/h19-22H,11-18H2,1-10H3
InChIKeyGCRAWXIBPSWNBA-UHFFFAOYSA-N
MW434.78 g/mol
LogP6.89
Rot. Bonds5

About 5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane

5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane (PubChem CID 138475364) has the molecular formula C27H50N2S and a molecular weight of 434.78 g/mol. Its IUPAC name is 5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane
PubChem CID138475364
Molecular FormulaC27H50N2S
Molecular Weight434.78 g/mol
Exact Mass434.37
IUPAC Name5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane
SMILESCSC(C)N1CCC2(CC2)C1C(C)(C)CC1CC12CC(C(C)(C)C)N(C(C)(C)C)C2
InChIInChI=1S/C27H50N2S/c1-19(30-10)28-14-13-26(11-12-26)22(28)25(8,9)15-20-16-27(20)17-21(23(2,3)4)29(18-27)24(5,6)7/h19-22H,11-18H2,1-10H3
InChIKeyGCRAWXIBPSWNBA-UHFFFAOYSA-N
XLogP6.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.78
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-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 5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane?
The IUPAC name of 5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane (CID 138475364) is 5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for 5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for 5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane is CSC(C)N1CCC2(CC2)C1C(C)(C)CC1CC12CC(C(C)(C)C)N(C(C)(C)C)C2.
What is the InChIKey of 5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane?
The InChIKey is GCRAWXIBPSWNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2S/c1-19(30-10)28-14-13-26(11-12-26)22(28)25(8,9)15-20-16-27(20)17-21(23(2,3)4)29(18-27)24(5,6)7/h19-22H,11-18H2,1-10H3.
What are the key properties of 5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane?
5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane has a molecular weight of 434.78 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-2-[2-methyl-2-[5-(1-methylsulfanylethyl)-5-azaspiro[2.4]heptan-4-yl]propyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 138475364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).