2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane

C30H60N6 — CID 161189021

IUPAC2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1C2CC1CN(C(C)(C)C)C2.CN1CC2CC(C1)N2C(C)(C)C.CN1CC2CC1CN2C(C)(C)C
InChIInChI=1S/3C10H20N2/c1-10(2,3)12-7-8-5-9(12)6-11(8)4;1-10(2,3)12-6-8-5-9(7-12)11(8)4;1-10(2,3)12-8-5-9(12)7-11(4)6-8/h3*8-9H,5-7H2,1-4H3
InChIKeyUTLUKBQTBKJZHH-UHFFFAOYSA-N
MW504.85 g/mol
LogP3.52
Rot. Bonds

About 2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane

2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 161189021) has the molecular formula C30H60N6 and a molecular weight of 504.85 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID161189021
Molecular FormulaC30H60N6
Molecular Weight504.85 g/mol
Exact Mass504.49
IUPAC Name2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
SMILESCN1C2CC1CN(C(C)(C)C)C2.CN1CC2CC(C1)N2C(C)(C)C.CN1CC2CC1CN2C(C)(C)C
InChIInChI=1S/3C10H20N2/c1-10(2,3)12-7-8-5-9(12)6-11(8)4;1-10(2,3)12-6-8-5-9(7-12)11(8)4;1-10(2,3)12-8-5-9(12)7-11(4)6-8/h3*8-9H,5-7H2,1-4H3
InChIKeyUTLUKBQTBKJZHH-UHFFFAOYSA-N
XLogP3.52
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.85
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Related Compounds

2-Tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 157092538
Carbanide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane);tungsten(2+)
CID 157415417
2,5-Dimethyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane);methane
CID 157582080
2,5-Di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.2]octane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane
CID 157901525
2-Methyl-2-aza-5-azanidabicyclo[2.2.1]heptane;3-methyl-3-aza-6-azanidabicyclo[3.1.1]heptane;6-methyl-6-aza-3-azanidabicyclo[3.1.1]heptane;4-methyl-1,4-diazabicyclo[3.1.1]heptane;3-methyl-1,3-diazabicyclo[2.2.2]octane;tris(vanadium)
CID 158152502
bis(1-tert-butyl-4-[2-(1-tert-butylazetidin-3-yl)ethyl]piperazine);1-tert-butyl-4-[2-(1-tert-butylpiperidin-4-yl)ethyl]piperazine;1-tert-butyl-4-[2-(4-tert-butylpiperidin-1-yl)ethyl]piperidine;1-tert-butyl-4-[[(3S)-1-tert-butylpiperidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[(3R)-1-tert-butylpyrrolidin-3-yl]methyl]piperazine;4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine;1,4-ditert-butylpiperidine
CID 158564155
2,5-Dimethyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane)
CID 159096465
Carbanide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane);methane;tungsten(2+)
CID 159146379
2,2-Dimethyl-1,4-di(propan-2-yl)piperazine;2,3-dimethyl-1,4-di(propan-2-yl)piperazine;bis(2,6-dimethyl-1,4-di(propan-2-yl)piperazine);2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;bis(2-methyl-1,4-di(propan-2-yl)piperazine)
CID 159395728
Carbanide;2,5-dimethyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,6-dimethyl-3,6-diazabicyclo[3.1.1]heptane);methane;tungsten(2+)
CID 159563963
Bis(2-ethyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane);3-ethyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-ethyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 160879752
1-tert-butyl-4-[2-(1-tert-butylazetidin-3-yl)ethyl]piperazine;4-tert-butyl-1-[2-(1-tert-butylazetidin-3-yl)ethyl]piperidine;1-tert-butyl-4-[[(3S)-1-tert-butylpiperidin-3-yl]methyl]piperazine;1-tert-butyl-4-[[(3R)-1-tert-butylpyrrolidin-3-yl]methyl]piperazine;4-tert-butyl-1-[[(3R)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine;1,4-ditert-butylpiperidine
CID 161168269

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane (CID 161189021) is 2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane is CN1C2CC1CN(C(C)(C)C)C2.CN1CC2CC(C1)N2C(C)(C)C.CN1CC2CC1CN2C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is UTLUKBQTBKJZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H20N2/c1-10(2,3)12-7-8-5-9(12)6-11(8)4;1-10(2,3)12-6-8-5-9(7-12)11(8)4;1-10(2,3)12-8-5-9(12)7-11(4)6-8/h3*8-9H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane?
2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 504.85 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;3-tert-butyl-6-methyl-3,6-diazabicyclo[3.1.1]heptane;6-tert-butyl-3-methyl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 161189021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).