2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane

C44H102N6 — CID 159193504

IUPAC2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane
SMILESC.CC.CC.CC.CC.CC.CC.CC(C)(C)N1CC2(CNC2)C1.CC(C)(C)N1CC2CCC(C1)N2.CC(C)(C)N1CCN2CCCCC2C1
InChIInChI=1S/C12H24N2.C10H20N2.C9H18N2.6C2H6.CH4/c1-12(2,3)14-9-8-13-7-5-4-6-11(13)10-14;1-10(2,3)12-6-8-4-5-9(7-12)11-8;1-8(2,3)11-6-9(7-11)4-10-5-9;6*1-2;/h11H,4-10H2,1-3H3;8-9,11H,4-7H2,1-3H3;10H,4-7H2,1-3H3;6*1-2H3;1H4
InChIKeyKOJNPWCRSKROQS-UHFFFAOYSA-N
MW715.34 g/mol
LogP10.66
Rot. Bonds

About 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane

2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane (PubChem CID 159193504) has the molecular formula C44H102N6 and a molecular weight of 715.34 g/mol. Its IUPAC name is 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane.

Molecular Properties

Compound Name2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane
PubChem CID159193504
Molecular FormulaC44H102N6
Molecular Weight715.34 g/mol
Exact Mass714.82
IUPAC Name2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane
SMILESC.CC.CC.CC.CC.CC.CC.CC(C)(C)N1CC2(CNC2)C1.CC(C)(C)N1CC2CCC(C1)N2.CC(C)(C)N1CCN2CCCCC2C1
InChIInChI=1S/C12H24N2.C10H20N2.C9H18N2.6C2H6.CH4/c1-12(2,3)14-9-8-13-7-5-4-6-11(13)10-14;1-10(2,3)12-6-8-4-5-9(7-12)11-8;1-8(2,3)11-6-9(7-11)4-10-5-9;6*1-2;/h11H,4-10H2,1-3H3;8-9,11H,4-7H2,1-3H3;10H,4-7H2,1-3H3;6*1-2H3;1H4
InChIKeyKOJNPWCRSKROQS-UHFFFAOYSA-N
XLogP10.66
TPSA37.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.34
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane with MolForge

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Related Compounds

2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 122520116
2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 23403360
(3S)-1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine
CID 166567497
1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane
CID 117004540
1-(1-tert-butylazetidin-3-yl)pyrrolidine;carbon dioxide;methane
CID 161313953
1-cyclohexylpiperidine;methane
CID 143122486
2-(2-methylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926914
2-cyclobutyl-2,6-diazaspiro[3.3]heptane;dihydrochloride
CID 167729280
2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;7-tert-butyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[2,3-c]azepine;5-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine;2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;2-tert-butyl-1,3,4,5,5a,6,7,8-octahydropyrrolo[1,2-c][1,3]diazepine;4-tert-butyl-1,4-diazabicyclo[3.2.2]nonane;9-tert-butyl-3,9-diazabicyclo[3.3.1]nonane;3-tert-butyl-3,6-diazabicyclo[3.2.1]octane;2-tert-butyl-2,9-diazaspiro[5.5]undecane;3-tert-butyl-8-oxa-3,10-diazabicyclo[4.3.1]decane;methane
CID 161432244
1-(1-tert-butylazetidin-3-yl)-4,4-dimethylpiperidine
CID 166567337
3-cyclohexyl-3,9-diazabicyclo[4.2.1]nonane
CID 115313678
1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3,3-difluoropyrrolidine
CID 167291973

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane?
The IUPAC name of 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane (CID 159193504) is 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane.
What is the SMILES notation for 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane?
The canonical SMILES for 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane is C.CC.CC.CC.CC.CC.CC.CC(C)(C)N1CC2(CNC2)C1.CC(C)(C)N1CC2CCC(C1)N2.CC(C)(C)N1CCN2CCCCC2C1.
What is the InChIKey of 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane?
The InChIKey is KOJNPWCRSKROQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.C10H20N2.C9H18N2.6C2H6.CH4/c1-12(2,3)14-9-8-13-7-5-4-6-11(13)10-14;1-10(2,3)12-6-8-4-5-9(7-12)11-8;1-8(2,3)11-6-9(7-11)4-10-5-9;6*1-2;/h11H,4-10H2,1-3H3;8-9,11H,4-7H2,1-3H3;10H,4-7H2,1-3H3;6*1-2H3;1H4.
What are the key properties of 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane?
2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane has a molecular weight of 715.34 g/mol, XLogP of 10.66, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane is sourced from PubChem (CID 159193504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).