1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane

C17H30N6 — CID 130281433

IUPAC1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane
SMILESC1NC2CC1NC2C12CCC(NC1)C(C13CCC(CNC1)N3)N2
InChIInChI=1S/C17H30N6/c1-3-16(8-18-6-10(1)22-16)15-12-2-4-17(23-15,9-20-12)14-13-5-11(21-14)7-19-13/h10-15,18-23H,1-9H2
InChIKeyBLCBGOXYJFKNQC-UHFFFAOYSA-N
MW318.47 g/mol
LogP-1.75
Rot. Bonds2

About 1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane

1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane (PubChem CID 130281433) has the molecular formula C17H30N6 and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane
PubChem CID130281433
Molecular FormulaC17H30N6
Molecular Weight318.47 g/mol
Exact Mass318.25
IUPAC Name1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane
SMILESC1NC2CC1NC2C12CCC(NC1)C(C13CCC(CNC1)N3)N2
InChIInChI=1S/C17H30N6/c1-3-16(8-18-6-10(1)22-16)15-12-2-4-17(23-15,9-20-12)14-13-5-11(21-14)7-19-13/h10-15,18-23H,1-9H2
InChIKeyBLCBGOXYJFKNQC-UHFFFAOYSA-N
XLogP-1.75
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.47
LogP ≤ 5-1.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane?
The IUPAC name of 1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane (CID 130281433) is 1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane?
The canonical SMILES for 1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane is C1NC2CC1NC2C12CCC(NC1)C(C13CCC(CNC1)N3)N2.
What is the InChIKey of 1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane?
The InChIKey is BLCBGOXYJFKNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6/c1-3-16(8-18-6-10(1)22-16)15-12-2-4-17(23-15,9-20-12)14-13-5-11(21-14)7-19-13/h10-15,18-23H,1-9H2.
What are the key properties of 1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane?
1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 318.47 g/mol, XLogP of -1.75, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diazabicyclo[2.2.1]heptan-3-yl)-3-(3,8-diazabicyclo[3.2.1]octan-1-yl)-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 130281433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).