2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane

C26H49N3 — CID 138650236

IUPAC2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)C1C2CN(C(C)(C)CCC(C)(C)N3CC4CC3CN4C(C)(C)C)CC21
InChIInChI=1S/C26H49N3/c1-23(2,3)22-20-16-27(17-21(20)22)25(7,8)11-12-26(9,10)29-15-18-13-19(29)14-28(18)24(4,5)6/h18-22H,11-17H2,1-10H3
InChIKeyYOINLBIGZJCBDG-UHFFFAOYSA-N
MW403.70 g/mol
LogP5.10
Rot. Bonds5

About 2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane

2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 138650236) has the molecular formula C26H49N3 and a molecular weight of 403.70 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID138650236
Molecular FormulaC26H49N3
Molecular Weight403.70 g/mol
Exact Mass403.39
IUPAC Name2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)C1C2CN(C(C)(C)CCC(C)(C)N3CC4CC3CN4C(C)(C)C)CC21
InChIInChI=1S/C26H49N3/c1-23(2,3)22-20-16-27(17-21(20)22)25(7,8)11-12-26(9,10)29-15-18-13-19(29)14-28(18)24(4,5)6/h18-22H,11-17H2,1-10H3
InChIKeyYOINLBIGZJCBDG-UHFFFAOYSA-N
XLogP5.10
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 138650236) is 2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)C1C2CN(C(C)(C)CCC(C)(C)N3CC4CC3CN4C(C)(C)C)CC21.
What is the InChIKey of 2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is YOINLBIGZJCBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3/c1-23(2,3)22-20-16-27(17-21(20)22)25(7,8)11-12-26(9,10)29-15-18-13-19(29)14-28(18)24(4,5)6/h18-22H,11-17H2,1-10H3.
What are the key properties of 2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane?
2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 403.70 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-(6-tert-butyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,5-dimethylhexan-2-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 138650236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).