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

C39H60N6O3 — CID 159177339

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

5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 159177339) has the molecular formula C39H60N6O3 and a molecular weight of 660.95 g/mol. Its IUPAC name is 5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 159177339
• Molecular Formula: C39H60N6O3
• Molecular Weight: 660.95 g/mol
• Exact Mass: 660.47
• IUPAC Name: 5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: CC.CC.CC(C)(C)c1ccno1.CC(C)(C)n1cccn1.CC(C)N1Cc2ccccc2C1=O.CC(C)N1Cc2ncccc2C1=O
• InChI: InChI=1S/C11H13NO.C10H12N2O.C7H12N2.C7H11NO.2C2H6/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;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-4-5-8-9-6;2*1-2/h3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3;4-6H,1-3H3;4-5H,1-3H3;2*1-2H3
• InChIKey: KMLFQASTCJGEJR-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 97.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.95
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 159177339) is 5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;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 5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one is CC.CC.CC(C)(C)c1ccno1.CC(C)(C)n1cccn1.CC(C)N1Cc2ccccc2C1=O.CC(C)N1Cc2ncccc2C1=O.

What is the InChIKey of 5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is KMLFQASTCJGEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C10H12N2O.C7H12N2.C7H11NO.2C2H6/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;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-4-5-8-9-6;2*1-2/h3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3;4-6H,1-3H3;4-5H,1-3H3;2*1-2H3.

What are the key properties of 5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;2-propan-2-yl-3H-isoindol-1-one;6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-5-one?

5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;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 660.95 g/mol, XLogP of 9.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1,2-oxazole;1-tert-butylpyrazole;ethane;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 159177339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).