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

C51H86N6O4 — CID 158003471

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.C.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.3C2H6.2CH4/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;2*1H4
InChIKeyFDZVAFKHQXKROV-UHFFFAOYSA-N
MW847.29 g/mol
LogP14.03
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 158003471) has the molecular formula C51H86N6O4 and a molecular weight of 847.29 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 CID158003471
Molecular FormulaC51H86N6O4
Molecular Weight847.29 g/mol
Exact Mass846.67
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.C.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.3C2H6.2CH4/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;2*1H4
InChIKeyFDZVAFKHQXKROV-UHFFFAOYSA-N
XLogP14.03
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.29
LogP ≤ 514.03
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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Related Compounds

4-(3-{1-[(5-methyl-3-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)furo[3,2-c]pyridine
CID 28391274
6-(1-ethyl-1H-pyrazol-3-yl)-N-[4-(furan-2-yl)butan-2-yl]-3-methyl[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 44824210
6-(1-ethylpyrazol-3-yl)-N-(furan-2-ylmethyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 171315383
3-(4-Methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-11-(1-propan-2-ylpyrazol-4-yl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
CID 53373030
11-(1,3-Dimethylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
CID 58406348
11-(1-Butan-2-ylpyrazol-4-yl)-3-(4-methoxyphenyl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
CID 123893479
3-(4-Ethoxyphenyl)-11-(2-ethylpyrazol-3-yl)-4-(3-methyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
CID 134407744
11-(1,3-Dimethylpyrazol-4-yl)-3-(4-ethoxyphenyl)-4-(3-ethyl-1,2-oxazole-4-carbonyl)-1,4,7-triazatricyclo[7.3.0.03,7]dodeca-9,11-dien-8-one
CID 144229771
5-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 157623879
2,3-Ditert-butylfuran;4,5-ditert-butyl-1-methylpyrazole;4,5-ditert-butyl-1,2-oxazole;2,3-ditert-butylpyridine;4,5-ditert-butyl-1,2-thiazole
CID 158113191
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
2-tert-butylfuran;3-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 160043367

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 158003471) 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.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 FDZVAFKHQXKROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C10H12N2O.C8H12O.C7H12N2.C7H11NO.3C2H6.2CH4/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;2*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 847.29 g/mol, XLogP of 14.03, 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 158003471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).