6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane

C42H77N3 — CID 166996596

IUPAC6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)C1C2CC1CC(C(C)(C)CCC(C)(CCC(C)(C)N1CC3CC(C1)N3C(C)(C)C)C1CC3CC(C1)N3C(C)(C)C)C2
InChIInChI=1S/C42H77N3/c1-37(2,3)36-28-19-29(36)21-30(20-28)40(10,11)15-17-42(14,31-22-32-24-33(23-31)44(32)38(4,5)6)18-16-41(12,13)43-26-34-25-35(27-43)45(34)39(7,8)9/h28-36H,15-27H2,1-14H3
InChIKeyXQBVIYZZOOWBIB-UHFFFAOYSA-N
MW624.10 g/mol
LogP10.27
Rot. Bonds9

About 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane

6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 166996596) has the molecular formula C42H77N3 and a molecular weight of 624.10 g/mol. Its IUPAC name is 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID166996596
Molecular FormulaC42H77N3
Molecular Weight624.10 g/mol
Exact Mass623.61
IUPAC Name6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)C1C2CC1CC(C(C)(C)CCC(C)(CCC(C)(C)N1CC3CC(C1)N3C(C)(C)C)C1CC3CC(C1)N3C(C)(C)C)C2
InChIInChI=1S/C42H77N3/c1-37(2,3)36-28-19-29(36)21-30(20-28)40(10,11)15-17-42(14,31-22-32-24-33(23-31)44(32)38(4,5)6)18-16-41(12,13)43-26-34-25-35(27-43)45(34)39(7,8)9/h28-36H,15-27H2,1-14H3
InChIKeyXQBVIYZZOOWBIB-UHFFFAOYSA-N
XLogP10.27
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.10
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane (CID 166996596) is 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane is CC(C)(C)C1C2CC1CC(C(C)(C)CCC(C)(CCC(C)(C)N1CC3CC(C1)N3C(C)(C)C)C1CC3CC(C1)N3C(C)(C)C)C2.
What is the InChIKey of 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is XQBVIYZZOOWBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H77N3/c1-37(2,3)36-28-19-29(36)21-30(20-28)40(10,11)15-17-42(14,31-22-32-24-33(23-31)44(32)38(4,5)6)18-16-41(12,13)43-26-34-25-35(27-43)45(34)39(7,8)9/h28-36H,15-27H2,1-14H3.
What are the key properties of 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane?
6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 624.10 g/mol, XLogP of 10.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[5-(6-tert-butyl-6-azabicyclo[3.1.1]heptan-3-yl)-8-(6-tert-butyl-3-bicyclo[3.1.1]heptanyl)-2,5,8-trimethylnonan-2-yl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 166996596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).