3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane

C43H92N2O2 — CID 158016031

IUPAC3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane
SMILESC.C.CC.CC.CC.CC.CC(C)(C)C1CCC2CCC(C(C)(C)C)N2C1=O.CC(C)(C)C1CCCC2CCC(C(C)(C)C)N2C1=O
InChIInChI=1S/C17H31NO.C16H29NO.4C2H6.2CH4/c1-16(2,3)13-9-7-8-12-10-11-14(17(4,5)6)18(12)15(13)19;1-15(2,3)12-9-7-11-8-10-13(16(4,5)6)17(11)14(12)18;4*1-2;;/h12-14H,7-11H2,1-6H3;11-13H,7-10H2,1-6H3;4*1-2H3;2*1H4
InChIKeyFFLYRRYFRQUISZ-UHFFFAOYSA-N
MW669.22 g/mol
LogP13.46
Rot. Bonds

About 3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane

3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane (PubChem CID 158016031) has the molecular formula C43H92N2O2 and a molecular weight of 669.22 g/mol. Its IUPAC name is 3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane.

Molecular Properties

Compound Name3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane
PubChem CID158016031
Molecular FormulaC43H92N2O2
Molecular Weight669.22 g/mol
Exact Mass668.72
IUPAC Name3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane
SMILESC.C.CC.CC.CC.CC.CC(C)(C)C1CCC2CCC(C(C)(C)C)N2C1=O.CC(C)(C)C1CCCC2CCC(C(C)(C)C)N2C1=O
InChIInChI=1S/C17H31NO.C16H29NO.4C2H6.2CH4/c1-16(2,3)13-9-7-8-12-10-11-14(17(4,5)6)18(12)15(13)19;1-15(2,3)12-9-7-11-8-10-13(16(4,5)6)17(11)14(12)18;4*1-2;;/h12-14H,7-11H2,1-6H3;11-13H,7-10H2,1-6H3;4*1-2H3;2*1H4
InChIKeyFFLYRRYFRQUISZ-UHFFFAOYSA-N
XLogP13.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.22
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane with MolForge

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Related Compounds

7-tert-butyl-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a]azepin-6-one
CID 22972720
(3R)-3-tert-butyl-1-methylpyrrolidin-2-one
CID 155363836
(3S,8R)-3-tert-butyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 71444298
(2S)-2-tert-butyl-1-cyclobutylpyrrolidine
CID 167335912
3-tert-butyl-1-(2-methylbutan-2-yl)azepan-2-one
CID 150923722
(2S,5R)-2-tert-butyl-6-methyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 158058958
2-tert-butyl-1-cyclopentylpiperidine
CID 58564040
ethane;9-hydroxy-9-azabicyclo[3.3.1]nonan-3-one
CID 159223821
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
methyl (1R,3S,6R,8aR)-6-tert-butyl-1-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 58289497
tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
CID 71274909
2-cyclobutyl-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944421

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane?
The IUPAC name of 3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane (CID 158016031) is 3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane.
What is the SMILES notation for 3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane?
The canonical SMILES for 3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane is C.C.CC.CC.CC.CC.CC(C)(C)C1CCC2CCC(C(C)(C)C)N2C1=O.CC(C)(C)C1CCCC2CCC(C(C)(C)C)N2C1=O.
What is the InChIKey of 3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane?
The InChIKey is FFLYRRYFRQUISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO.C16H29NO.4C2H6.2CH4/c1-16(2,3)13-9-7-8-12-10-11-14(17(4,5)6)18(12)15(13)19;1-15(2,3)12-9-7-11-8-10-13(16(4,5)6)17(11)14(12)18;4*1-2;;/h12-14H,7-11H2,1-6H3;11-13H,7-10H2,1-6H3;4*1-2H3;2*1H4.
What are the key properties of 3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane?
3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane has a molecular weight of 669.22 g/mol, XLogP of 13.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;3,6-ditert-butyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-5-one;ethane;methane is sourced from PubChem (CID 158016031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).