2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane)

C197H416N20O2 — CID 159178062

About 2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane)

2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane) (PubChem CID 159178062) has the molecular formula C197H416N20O2 and a molecular weight of 3097.63 g/mol. Its IUPAC name is 2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane).

Molecular Properties

• Compound Name: 2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane)
• PubChem CID: 159178062
• Molecular Formula: C197H416N20O2
• Molecular Weight: 3097.63 g/mol
• Exact Mass: 3095.31
• IUPAC Name: 2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane)
• SMILES: C1CC2CNC2CN1.C1CC2NCC2CN1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1C2CN(C(C)(C)C)CC21.CC(C)(C)C1CC2CN(C(C)(C)C)CC2C1.CC(C)(C)C1CCOC1.CC(C)(C)N1CC2CC1CN2C(C)(C)C.CC(C)(C)N1CC2CCC1CN2.CC(C)(C)N1CC2CCC2C1.CC(C)(C)N1CC2CCCCC2C1.CC(C)(C)N1CC2CCNCC2C1.CC(C)(C)N1CC2CN(C(C)(C)C)CC2C1.CC(C)(C)N1CC2CNC2C1.CC(C)(C)N1CCOCC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CN1CCC(C(C)(C)C)C1
• InChI: InChI=1S/C15H29N.C14H28N2.C13H26N2.C13H25N.C12H23N.C11H22N2.C10H20N2.C10H19N.C9H18N2.C9H19N.C8H17NO.C8H16O.2C6H12N2.5C5H12.7C4H10/c1-14(2,3)13-7-11-9-16(15(4,5)6)10-12(11)8-13;1-13(2,3)15-7-11-9-16(14(4,5)6)10-12(11)8-15;1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6;1-12(2,3)11-9-7-14(8-10(9)11)13(4,5)6;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-11(2,3)13-7-9-4-5-12-6-10(9)8-13;1-10(2,3)12-7-8-4-5-9(12)6-11-8;1-10(2,3)11-6-8-4-5-9(8)7-11;1-9(2,3)11-5-7-4-10-8(7)6-11;1-9(2,3)8-5-6-10(4)7-8;1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)7-4-5-9-6-7;1-2-7-3-5-4-8-6(1)5;1-2-7-4-6-5(1)3-8-6;5*1-5(2,3)4;7*1-4(2)3/h11-13H,7-10H2,1-6H3;11-12H,7-10H2,1-6H3;10-11H,7-9H2,1-6H3;9-11H,7-8H2,1-6H3;10-11H,4-9H2,1-3H3;9-10,12H,4-8H2,1-3H3;8-9,11H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;7-8,10H,4-6H2,1-3H3;8H,5-7H2,1-4H3;4-7H2,1-3H3;7H,4-6H2,1-3H3;2*5-8H,1-4H2;5*1-4H3;7*4H,1-3H3
• InChIKey: KMNOWOLJUFLBOO-UHFFFAOYSA-N
• XLogP: 46.06
• TPSA: 144.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3097.63
LogP ≤ 5	46.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane)?

The IUPAC name of 2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane) (CID 159178062) is 2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane).

What is the SMILES notation for 2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane)?

The canonical SMILES for 2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane) is C1CC2CNC2CN1.C1CC2NCC2CN1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C1C2CN(C(C)(C)C)CC21.CC(C)(C)C1CC2CN(C(C)(C)C)CC2C1.CC(C)(C)C1CCOC1.CC(C)(C)N1CC2CC1CN2C(C)(C)C.CC(C)(C)N1CC2CCC1CN2.CC(C)(C)N1CC2CCC2C1.CC(C)(C)N1CC2CCCCC2C1.CC(C)(C)N1CC2CCNCC2C1.CC(C)(C)N1CC2CN(C(C)(C)C)CC2C1.CC(C)(C)N1CC2CNC2C1.CC(C)(C)N1CCOCC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CN1CCC(C(C)(C)C)C1.

What is the InChIKey of 2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane)?

The InChIKey is KMNOWOLJUFLBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N.C14H28N2.C13H26N2.C13H25N.C12H23N.C11H22N2.C10H20N2.C10H19N.C9H18N2.C9H19N.C8H17NO.C8H16O.2C6H12N2.5C5H12.7C4H10/c1-14(2,3)13-7-11-9-16(15(4,5)6)10-12(11)8-13;1-13(2,3)15-7-11-9-16(14(4,5)6)10-12(11)8-15;1-12(2,3)14-8-11-7-10(14)9-15(11)13(4,5)6;1-12(2,3)11-9-7-14(8-10(9)11)13(4,5)6;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-11(2,3)13-7-9-4-5-12-6-10(9)8-13;1-10(2,3)12-7-8-4-5-9(12)6-11-8;1-10(2,3)11-6-8-4-5-9(8)7-11;1-9(2,3)11-5-7-4-10-8(7)6-11;1-9(2,3)8-5-6-10(4)7-8;1-8(2,3)9-4-6-10-7-5-9;1-8(2,3)7-4-5-9-6-7;1-2-7-3-5-4-8-6(1)5;1-2-7-4-6-5(1)3-8-6;5*1-5(2,3)4;7*1-4(2)3/h11-13H,7-10H2,1-6H3;11-12H,7-10H2,1-6H3;10-11H,7-9H2,1-6H3;9-11H,7-8H2,1-6H3;10-11H,4-9H2,1-3H3;9-10,12H,4-8H2,1-3H3;8-9,11H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3;7-8,10H,4-6H2,1-3H3;8H,5-7H2,1-4H3;4-7H2,1-3H3;7H,4-6H2,1-3H3;2*5-8H,1-4H2;5*1-4H3;7*4H,1-3H3.

What are the key properties of 2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane)?

2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane) has a molecular weight of 3097.63 g/mol, XLogP of 46.06, 0 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole;2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine;3-tert-butyl-3-azabicyclo[3.2.0]heptane;3-tert-butyl-3,6-diazabicyclo[3.2.0]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.2]octane;3-tert-butyl-1-methylpyrrolidine;4-tert-butylmorpholine;3-tert-butyloxolane;3,7-diazabicyclo[4.2.0]octane;3,8-diazabicyclo[4.2.0]octane;2,5-ditert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2,5-ditert-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;3,6-ditert-butyl-3-azabicyclo[3.1.0]hexane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;pentakis(2,2-dimethylpropane);heptakis(2-methylpropane) is sourced from PubChem (CID 159178062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).