6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide

C28H39BrN4O3 — CID 87283900

IUPAC6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C(=O)N(CC)CC)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H38N4O3.BrH/c1-9-31(10-2)26(35)21-12-11-17-15-32(25(29)23(17)30-21)16-22(33)18-13-19(27(3,4)5)24(34)20(14-18)28(6,7)8;/h11-14,29,34H,9-10,15-16H2,1-8H3;1H/b29-25-;
InChIKeyTVQOFNPMJJHXSJ-PKPTZPFZSA-N
MW559.55 g/mol
LogP5.47
Rot. Bonds6

About 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide

6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide (PubChem CID 87283900) has the molecular formula C28H39BrN4O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide.

Molecular Properties

Compound Name6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
PubChem CID87283900
Molecular FormulaC28H39BrN4O3
Molecular Weight559.55 g/mol
Exact Mass558.22
IUPAC Name6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C(=O)N(CC)CC)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H38N4O3.BrH/c1-9-31(10-2)26(35)21-12-11-17-15-32(25(29)23(17)30-21)16-22(33)18-13-19(27(3,4)5)24(34)20(14-18)28(6,7)8;/h11-14,29,34H,9-10,15-16H2,1-8H3;1H/b29-25-;
InChIKeyTVQOFNPMJJHXSJ-PKPTZPFZSA-N
XLogP5.47
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
CID 22930041
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(7-imino-2-piperazin-1-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;dihydrochloride
CID 87283919
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide
CID 87841619
2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide
CID 87284262
2-[[3-tert-butyl-5-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]methylamino]acetic acid;hydrobromide
CID 87841959
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-3-methyl-7H-pyrrolo[3,4-b]pyrazin-6-yl)ethanone;hydrobromide
CID 87283675
1-[3-tert-butyl-4-hydroxy-5-(2-methoxyethyl)phenyl]-2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrochloride
CID 87283831
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-ethoxy-3-imino-1H-isoindol-2-yl)ethanone
CID 87283705
(E)-3-[6-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-7-imino-5H-pyrrolo[3,4-b]pyridin-2-yl]-2-methylprop-2-enamide;hydrobromide
CID 87284320
N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide
CID 87283613
1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
CID 67139034
2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-hydroxyphenyl]pyrrolidin-3-yl]oxyacetic acid;hydrobromide
CID 87284729

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide?
The IUPAC name of 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide (CID 87283900) is 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide.
What is the SMILES notation for 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide?
The canonical SMILES for 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide is Br.[H]/N=C1/c2nc(C(=O)N(CC)CC)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide?
The InChIKey is TVQOFNPMJJHXSJ-PKPTZPFZSA-N. The full InChI is InChI=1S/C28H38N4O3.BrH/c1-9-31(10-2)26(35)21-12-11-17-15-32(25(29)23(17)30-21)16-22(33)18-13-19(27(3,4)5)24(34)20(14-18)28(6,7)8;/h11-14,29,34H,9-10,15-16H2,1-8H3;1H/b29-25-;.
What are the key properties of 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide?
6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide has a molecular weight of 559.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-N,N-diethyl-7-imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide is sourced from PubChem (CID 87283900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).