(1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane

C37H57N3 — CID 167181240

IUPAC(1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(C2CCCN(C(C)(C)CC(C)(C)c3ccc(N4C[C@H]5C[C@@H]4CN5C(C)(C)C)cc3)C2)cc1
InChIInChI=1S/C37H57N3/c1-34(2,3)29-15-13-27(14-16-29)28-12-11-21-38(23-28)37(9,10)26-36(7,8)30-17-19-31(20-18-30)39-24-33-22-32(39)25-40(33)35(4,5)6/h13-20,28,32-33H,11-12,21-26H2,1-10H3/t28?,32-,33-/m1/s1
InChIKeyXHEZAIHQQFUWRJ-CVMWGBAXSA-N
MW543.88 g/mol
LogP8.37
Rot. Bonds6

About (1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane

(1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 167181240) has the molecular formula C37H57N3 and a molecular weight of 543.88 g/mol. Its IUPAC name is (1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID167181240
Molecular FormulaC37H57N3
Molecular Weight543.88 g/mol
Exact Mass543.46
IUPAC Name(1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)c1ccc(C2CCCN(C(C)(C)CC(C)(C)c3ccc(N4C[C@H]5C[C@@H]4CN5C(C)(C)C)cc3)C2)cc1
InChIInChI=1S/C37H57N3/c1-34(2,3)29-15-13-27(14-16-29)28-12-11-21-38(23-28)37(9,10)26-36(7,8)30-17-19-31(20-18-30)39-24-33-22-32(39)25-40(33)35(4,5)6/h13-20,28,32-33H,11-12,21-26H2,1-10H3/t28?,32-,33-/m1/s1
InChIKeyXHEZAIHQQFUWRJ-CVMWGBAXSA-N
XLogP8.37
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.88
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[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 (1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane (CID 167181240) is (1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)c1ccc(C2CCCN(C(C)(C)CC(C)(C)c3ccc(N4C[C@H]5C[C@@H]4CN5C(C)(C)C)cc3)C2)cc1.
What is the InChIKey of (1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is XHEZAIHQQFUWRJ-CVMWGBAXSA-N. The full InChI is InChI=1S/C37H57N3/c1-34(2,3)29-15-13-27(14-16-29)28-12-11-21-38(23-28)37(9,10)26-36(7,8)30-17-19-31(20-18-30)39-24-33-22-32(39)25-40(33)35(4,5)6/h13-20,28,32-33H,11-12,21-26H2,1-10H3/t28?,32-,33-/m1/s1.
What are the key properties of (1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane?
(1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 543.88 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-tert-butyl-5-[4-[4-[3-(4-tert-butylphenyl)piperidin-1-yl]-2,4-dimethylpentan-2-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 167181240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).