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

C27H34N4O4 — CID 67137911

IUPAC4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide
SMILES[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OC)c(OCCCC(N)=O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34N4O4/c1-27(2,3)19-12-18(13-22(34-4)25(19)35-11-5-6-23(28)33)21(32)15-31-14-17-9-10-20(16-7-8-16)30-24(17)26(31)29/h9-10,12-13,16,29H,5-8,11,14-15H2,1-4H3,(H2,28,33)/b29-26-
InChIKeyIUYNZFDGMXVXMJ-WCTVFOPTSA-N
MW478.59 g/mol
LogP3.93
Rot. Bonds10

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

4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide (PubChem CID 67137911) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide.

Molecular Properties

Compound Name4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide
PubChem CID67137911
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide
SMILES[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OC)c(OCCCC(N)=O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34N4O4/c1-27(2,3)19-12-18(13-22(34-4)25(19)35-11-5-6-23(28)33)21(32)15-31-14-17-9-10-20(16-7-8-16)30-24(17)26(31)29/h9-10,12-13,16,29H,5-8,11,14-15H2,1-4H3,(H2,28,33)/b29-26-
InChIKeyIUYNZFDGMXVXMJ-WCTVFOPTSA-N
XLogP3.93
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.93
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'}

Analyze 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate
CID 87284367
2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide
CID 67139488
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
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
1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 67137083
4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-thiophen-2-ylpropoxy)phenoxy]butanoic acid;hydrobromide
CID 67139462
5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide
CID 67139019
5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide
CID 69462928
ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-hydroxypiperidin-1-yl)phenoxy]butanoate;hydrobromide
CID 67137905
4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoic acid;hydrobromide
CID 69460515
ethyl 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(4-oxopiperidin-1-yl)phenoxy]butanoate
CID 67139183

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide?
The IUPAC name of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide (CID 67137911) is 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide.
What is the SMILES notation for 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide?
The canonical SMILES for 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OC)c(OCCCC(N)=O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide?
The InChIKey is IUYNZFDGMXVXMJ-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-27(2,3)19-12-18(13-22(34-4)25(19)35-11-5-6-23(28)33)21(32)15-31-14-17-9-10-20(16-7-8-16)30-24(17)26(31)29/h9-10,12-13,16,29H,5-8,11,14-15H2,1-4H3,(H2,28,33)/b29-26-.
What are the key properties of 4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide?
4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide has a molecular weight of 478.59 g/mol, XLogP of 3.93, 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-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide is sourced from PubChem (CID 67137911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).