2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

C50H82N6O4 — CID 167670794

IUPAC2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC.CC.CC.CC.CC(C)(C)c1ccco1.CC(C)(C)c1ccon1.CC(C)(C)n1cccn1.CC(C)N1Cc2ccccc2C1=O.CC(C)N1Cc2ncccc2C1=O
InChIInChI=1S/C11H13NO.C10H12N2O.C8H12O.C7H12N2.C7H11NO.3C2H6.CH4/c1-8(2)12-7-9-5-3-4-6-10(9)11(12)13;1-7(2)12-6-9-8(10(12)13)4-3-5-11-9;1-8(2,3)7-5-4-6-9-7;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-4-5-9-8-6;3*1-2;/h3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3;2*4-6H,1-3H3;4-5H,1-3H3;3*1-2H3;1H4
InChIKeyUBRCCOGLTJCRTG-UHFFFAOYSA-N
MW831.24 g/mol
LogP13.40
Rot. Bonds2

About 2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one

2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 167670794) has the molecular formula C50H82N6O4 and a molecular weight of 831.24 g/mol. Its IUPAC name is 2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID167670794
Molecular FormulaC50H82N6O4
Molecular Weight831.24 g/mol
Exact Mass830.64
IUPAC Name2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC.CC.CC.CC.CC(C)(C)c1ccco1.CC(C)(C)c1ccon1.CC(C)(C)n1cccn1.CC(C)N1Cc2ccccc2C1=O.CC(C)N1Cc2ncccc2C1=O
InChIInChI=1S/C11H13NO.C10H12N2O.C8H12O.C7H12N2.C7H11NO.3C2H6.CH4/c1-8(2)12-7-9-5-3-4-6-10(9)11(12)13;1-7(2)12-6-9-8(10(12)13)4-3-5-11-9;1-8(2,3)7-5-4-6-9-7;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-4-5-9-8-6;3*1-2;/h3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3;2*4-6H,1-3H3;4-5H,1-3H3;3*1-2H3;1H4
InChIKeyUBRCCOGLTJCRTG-UHFFFAOYSA-N
XLogP13.40
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.24
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 167670794) is 2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is C.CC.CC.CC.CC(C)(C)c1ccco1.CC(C)(C)c1ccon1.CC(C)(C)n1cccn1.CC(C)N1Cc2ccccc2C1=O.CC(C)N1Cc2ncccc2C1=O.
What is the InChIKey of 2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UBRCCOGLTJCRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C10H12N2O.C8H12O.C7H12N2.C7H11NO.3C2H6.CH4/c1-8(2)12-7-9-5-3-4-6-10(9)11(12)13;1-7(2)12-6-9-8(10(12)13)4-3-5-11-9;1-8(2,3)7-5-4-6-9-7;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-4-5-9-8-6;3*1-2;/h3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3;2*4-6H,1-3H3;4-5H,1-3H3;3*1-2H3;1H4.
What are the key properties of 2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?
2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 831.24 g/mol, XLogP of 13.40, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylfuran;3-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;methane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 167670794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).