2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine

C34H69N5 — CID 158474640

IUPAC2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine
SMILESCC(C)C1CC2CCC1CN2C(C)C.CC(C)N1CC2CC1CN2C(C)C.CC(C)N1CCN(C(C)C)CC1
InChIInChI=1S/C13H25N.C11H22N2.C10H22N2/c1-9(2)13-7-12-6-5-11(13)8-14(12)10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4/h9-13H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3
InChIKeyHGTZNGLRFXVZTQ-UHFFFAOYSA-N
MW547.96 g/mol
LogP6.13
Rot. Bonds6

About 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine

2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine (PubChem CID 158474640) has the molecular formula C34H69N5 and a molecular weight of 547.96 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine.

Molecular Properties

Compound Name2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine
PubChem CID158474640
Molecular FormulaC34H69N5
Molecular Weight547.96 g/mol
Exact Mass547.56
IUPAC Name2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine
SMILESCC(C)C1CC2CCC1CN2C(C)C.CC(C)N1CC2CC1CN2C(C)C.CC(C)N1CCN(C(C)C)CC1
InChIInChI=1S/C13H25N.C11H22N2.C10H22N2/c1-9(2)13-7-12-6-5-11(13)8-14(12)10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4/h9-13H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3
InChIKeyHGTZNGLRFXVZTQ-UHFFFAOYSA-N
XLogP6.13
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.96
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine?
The IUPAC name of 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine (CID 158474640) is 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine.
What is the SMILES notation for 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine?
The canonical SMILES for 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine is CC(C)C1CC2CCC1CN2C(C)C.CC(C)N1CC2CC1CN2C(C)C.CC(C)N1CCN(C(C)C)CC1.
What is the InChIKey of 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine?
The InChIKey is HGTZNGLRFXVZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N.C11H22N2.C10H22N2/c1-9(2)13-7-12-6-5-11(13)8-14(12)10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4/h9-13H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3.
What are the key properties of 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine?
2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine has a molecular weight of 547.96 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine is sourced from PubChem (CID 158474640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).