5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane

C27H52N2 — CID 130253240

IUPAC5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane
SMILESCCCC(C)N1CCCC1C(C)(C)CCC(C)(C)N1CC2CC1CC2C(C)(C)C
InChIInChI=1S/C27H52N2/c1-10-12-20(2)28-16-11-13-24(28)26(6,7)14-15-27(8,9)29-19-21-17-22(29)18-23(21)25(3,4)5/h20-24H,10-19H2,1-9H3
InChIKeyLPWRTJPRYASVLW-UHFFFAOYSA-N
MW404.73 g/mol
LogP6.98
Rot. Bonds8

About 5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane

5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane (PubChem CID 130253240) has the molecular formula C27H52N2 and a molecular weight of 404.73 g/mol. Its IUPAC name is 5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane
PubChem CID130253240
Molecular FormulaC27H52N2
Molecular Weight404.73 g/mol
Exact Mass404.41
IUPAC Name5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane
SMILESCCCC(C)N1CCCC1C(C)(C)CCC(C)(C)N1CC2CC1CC2C(C)(C)C
InChIInChI=1S/C27H52N2/c1-10-12-20(2)28-16-11-13-24(28)26(6,7)14-15-27(8,9)29-19-21-17-22(29)18-23(21)25(3,4)5/h20-24H,10-19H2,1-9H3
InChIKeyLPWRTJPRYASVLW-UHFFFAOYSA-N
XLogP6.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.73
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]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-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane (CID 130253240) is 5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane is CCCC(C)N1CCCC1C(C)(C)CCC(C)(C)N1CC2CC1CC2C(C)(C)C.
What is the InChIKey of 5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is LPWRTJPRYASVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2/c1-10-12-20(2)28-16-11-13-24(28)26(6,7)14-15-27(8,9)29-19-21-17-22(29)18-23(21)25(3,4)5/h20-24H,10-19H2,1-9H3.
What are the key properties of 5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane?
5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 404.73 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2,5-dimethyl-5-(1-pentan-2-ylpyrrolidin-2-yl)hexan-2-yl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 130253240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).