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

C62H96N6 — CID 159919007

IUPAC2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole
SMILESCC(C)(C)C1CCCN1.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
InChIInChI=1S/C13H19N.C12H14.C11H21N.C11H13N.C8H17N.C7H12N2/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;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;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)
InChIKeyNYDUFXLRZBBCMX-UHFFFAOYSA-N
MW925.49 g/mol
LogP15.66
Rot. Bonds2

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

2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole (PubChem CID 159919007) has the molecular formula C62H96N6 and a molecular weight of 925.49 g/mol. Its IUPAC name is 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole.

Molecular Properties

Compound Name2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole
PubChem CID159919007
Molecular FormulaC62H96N6
Molecular Weight925.49 g/mol
Exact Mass924.77
IUPAC Name2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole
SMILESCC(C)(C)C1CCCN1.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
InChIInChI=1S/C13H19N.C12H14.C11H21N.C11H13N.C8H17N.C7H12N2/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;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;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)
InChIKeyNYDUFXLRZBBCMX-UHFFFAOYSA-N
XLogP15.66
TPSA62.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.49
LogP ≤ 515.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;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-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole (CID 159919007) is 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;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-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;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-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole is CC(C)(C)C1CCCN1.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-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole?
The InChIKey is NYDUFXLRZBBCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C12H14.C11H21N.C11H13N.C8H17N.C7H12N2/c1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;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;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).
What are the key properties of 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole?
2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole has a molecular weight of 925.49 g/mol, XLogP of 15.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-azabicyclo[2.2.2]octane;2-tert-butyl-3,4-dihydro-1H-isoquinoline;5-tert-butyl-1H-pyrazole;2-tert-butylpyrrolidine;5-propan-2-yl-1H-indene;4-propan-2-yl-1H-indole is sourced from PubChem (CID 159919007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).