methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide

C34H44BrN5O4 — CID 69458782

IUPACmethyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(C#N)CC2)c(OCCCCC(=O)OC)c(C(C)(C)C)c1
InChIInChI=1S/C34H43N5O4.BrH/c1-34(2,3)26-17-25(29(40)21-39-20-24-10-11-27(23-8-9-23)37-31(24)33(39)36)18-28(38-14-12-22(19-35)13-15-38)32(26)43-16-6-5-7-30(41)42-4;/h10-11,17-18,22-23,36H,5-9,12-16,20-21H2,1-4H3;1H/b36-33-;
InChIKeyMAXIIBIWXWISSO-YKEDXUKRSA-N
MW666.66 g/mol
LogP6.32
Rot. Bonds11

About methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide

methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide (PubChem CID 69458782) has the molecular formula C34H44BrN5O4 and a molecular weight of 666.66 g/mol. Its IUPAC name is methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide.

Molecular Properties

Compound Namemethyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide
PubChem CID69458782
Molecular FormulaC34H44BrN5O4
Molecular Weight666.66 g/mol
Exact Mass665.26
IUPAC Namemethyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(C#N)CC2)c(OCCCCC(=O)OC)c(C(C)(C)C)c1
InChIInChI=1S/C34H43N5O4.BrH/c1-34(2,3)26-17-25(29(40)21-39-20-24-10-11-27(23-8-9-23)37-31(24)33(39)36)18-28(38-14-12-22(19-35)13-15-38)32(26)43-16-6-5-7-30(41)42-4;/h10-11,17-18,22-23,36H,5-9,12-16,20-21H2,1-4H3;1H/b36-33-;
InChIKeyMAXIIBIWXWISSO-YKEDXUKRSA-N
XLogP6.32
TPSA119.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide 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

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
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;hydrobromide
CID 67139182
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
5-[2-tert-butyl-6-[3-(cyanomethyl)pyrrolidin-1-yl]-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide
CID 67138055
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
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
4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(3-methoxypyrrolidin-1-yl)phenoxy]butanoic acid;hydrobromide
CID 67139460
5-[2-tert-butyl-6-(2-cyanoethyl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid
CID 67138182
4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide
CID 67137911
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide?
The IUPAC name of methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide (CID 69458782) is methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide.
What is the SMILES notation for methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide?
The canonical SMILES for methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide is Br.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(C#N)CC2)c(OCCCCC(=O)OC)c(C(C)(C)C)c1.
What is the InChIKey of methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide?
The InChIKey is MAXIIBIWXWISSO-YKEDXUKRSA-N. The full InChI is InChI=1S/C34H43N5O4.BrH/c1-34(2,3)26-17-25(29(40)21-39-20-24-10-11-27(23-8-9-23)37-31(24)33(39)36)18-28(38-14-12-22(19-35)13-15-38)32(26)43-16-6-5-7-30(41)42-4;/h10-11,17-18,22-23,36H,5-9,12-16,20-21H2,1-4H3;1H/b36-33-;.
What are the key properties of methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide?
methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide has a molecular weight of 666.66 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoate;hydrobromide is sourced from PubChem (CID 69458782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).