2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole

C82H144N6O2 — CID 158270070

About 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole

2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole (PubChem CID 158270070) has the molecular formula C82H144N6O2 and a molecular weight of 1246.09 g/mol. Its IUPAC name is 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole.

Molecular Properties

• Compound Name: 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole
• PubChem CID: 158270070
• Molecular Formula: C82H144N6O2
• Molecular Weight: 1246.09 g/mol
• Exact Mass: 1245.14
• IUPAC Name: 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole
• SMILES: C.C.C.C.C.C.C.C.CC(C)(C)C1CCCN1.CC(C)(C)C1OCc2ccccc2O1.CC(C)(C)N1CC2CCC1CC2.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)c1ccn[nH]1.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1cccc2[nH]ccc12
• InChI: InChI=1S/C13H19N.C12H16O2.C12H14.C11H21N.C11H13N.C8H17N.C7H12N2.8CH4/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-11(2,3)12-8-9-4-6-10(12)7-5-9;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-8-9-6;;;;;;;;/h4-7H,8-10H2,1-3H3;4-7,11H,8H2,1-3H3;3,5-9H,4H2,1-2H3;9-10H,4-8H2,1-3H3;3-8,12H,1-2H3;7,9H,4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);8*1H4
• InChIKey: GIXNQBWSNFJRPO-UHFFFAOYSA-N
• XLogP: 23.72
• TPSA: 81.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1246.09
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole?

The IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole (CID 158270070) is 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole.

What is the SMILES notation for 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole?

The canonical SMILES for 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole is C.C.C.C.C.C.C.C.CC(C)(C)C1CCCN1.CC(C)(C)C1OCc2ccccc2O1.CC(C)(C)N1CC2CCC1CC2.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)c1ccn[nH]1.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1cccc2[nH]ccc12.

What is the InChIKey of 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole?

The InChIKey is GIXNQBWSNFJRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C12H16O2.C12H14.C11H21N.C11H13N.C8H17N.C7H12N2.8CH4/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-12(2,3)11-13-8-9-6-4-5-7-10(9)14-11;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-11(2,3)12-8-9-4-6-10(12)7-5-9;1-8(2)9-4-3-5-11-10(9)6-7-12-11;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-8-9-6;;;;;;;;/h4-7H,8-10H2,1-3H3;4-7,11H,8H2,1-3H3;3,5-9H,4H2,1-2H3;9-10H,4-8H2,1-3H3;3-8,12H,1-2H3;7,9H,4-6H2,1-3H3;4-5H,1-3H3,(H,8,9);8*1H4.

What are the key properties of 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole?

2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole has a molecular weight of 1246.09 g/mol, XLogP of 23.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-4H-1,3-benzodioxine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;methane;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole is sourced from PubChem (CID 158270070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).