4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid

C26H33N3O5 — CID 67139056

IUPAC4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid
SMILES[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(OC)c(OCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C26H33N3O5/c1-6-18-10-9-16-14-29(25(27)23(16)28-18)15-20(30)17-12-19(26(2,3)4)24(21(13-17)33-5)34-11-7-8-22(31)32/h9-10,12-13,27H,6-8,11,14-15H2,1-5H3,(H,31,32)/b27-25-
InChIKeyGJDFDEPZGYGRON-RFBIWTDZSA-N
MW467.57 g/mol
LogP4.22
Rot. Bonds10

About 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid

4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid (PubChem CID 67139056) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid
PubChem CID67139056
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid
SMILES[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(OC)c(OCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C26H33N3O5/c1-6-18-10-9-16-14-29(25(27)23(16)28-18)15-20(30)17-12-19(26(2,3)4)24(21(13-17)33-5)34-11-7-8-22(31)32/h9-10,12-13,27H,6-8,11,14-15H2,1-5H3,(H,31,32)/b27-25-
InChIKeyGJDFDEPZGYGRON-RFBIWTDZSA-N
XLogP4.22
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]propanoic acid
CID 67138305
3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide
CID 67137168
3-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]propanoic acid;hydrobromide
CID 67138486
4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide
CID 67137911
2-[2-(4-acetamidobutoxy)-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid
CID 67138414
2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxybenzoyl]amino]acetic acid;hydrobromide
CID 69460209
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
CID 22930041
3-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]propanoic acid
CID 67138944
5-[2-tert-butyl-4-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[methyl(propyl)amino]phenoxy]pentanoic acid;hydrobromide
CID 67137272
4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]butanoic acid;hydrobromide
CID 67139147
5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-[3-(1,3-thiazol-2-yl)propoxy]phenoxy]pentanoic acid;hydrobromide
CID 67137947
2-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]anilino]acetic acid;hydrobromide
CID 67138978

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid?
The IUPAC name of 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid (CID 67139056) is 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid?
The canonical SMILES for 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid is [H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(OC)c(OCCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid?
The InChIKey is GJDFDEPZGYGRON-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-6-18-10-9-16-14-29(25(27)23(16)28-18)15-20(30)17-12-19(26(2,3)4)24(21(13-17)33-5)34-11-7-8-22(31)32/h9-10,12-13,27H,6-8,11,14-15H2,1-5H3,(H,31,32)/b27-25-.
What are the key properties of 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid?
4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid has a molecular weight of 467.57 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 67139056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).