6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide

C25H32N4O4 — CID 173049163

IUPAC6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
SMILES[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCC)cc(C(C)(C)C)c1
InChIInChI=1S/C25H32N4O4/c1-7-32-18-10-15(9-17(12-18)25(3,4)5)19(30)14-29-13-16-11-20(33-8-2)22(24(31)27-6)28-21(16)23(29)26/h9-12,26H,7-8,13-14H2,1-6H3,(H,27,31)/b26-23-
InChIKeyZYDVKAUMKPJCEC-RWEWTDSWSA-N
MW452.56 g/mol
LogP3.56
Rot. Bonds8

About 6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide

6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (PubChem CID 173049163) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
PubChem CID173049163
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
SMILES[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCC)cc(C(C)(C)C)c1
InChIInChI=1S/C25H32N4O4/c1-7-32-18-10-15(9-17(12-18)25(3,4)5)19(30)14-29-13-16-11-20(33-8-2)22(24(31)27-6)28-21(16)23(29)26/h9-12,26H,7-8,13-14H2,1-6H3,(H,27,31)/b26-23-
InChIKeyZYDVKAUMKPJCEC-RWEWTDSWSA-N
XLogP3.56
TPSA104.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
CID 67138123
6-[2-[3-tert-butyl-5-(cyanomethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
CID 87284754
2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid
CID 69460422
6-[2-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 69461571
2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide
CID 69460421
6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67138122
6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
CID 69458787
6-[2-[3-tert-butyl-4-methoxy-5-(4-oxopiperidin-1-yl)phenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
CID 67139235
4-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]butanoic acid
CID 67139869
2-[8-tert-butyl-6-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 67137635
6-[2-[3-tert-butyl-5-(4-cyanopiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
CID 67138174
4-[2-tert-butyl-6-(diethylamino)-4-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]phenoxy]butanoic acid
CID 67137580

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?
The IUPAC name of 6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (CID 173049163) is 6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?
The canonical SMILES for 6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OCC)cc(C(C)(C)C)c1.
What is the InChIKey of 6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?
The InChIKey is ZYDVKAUMKPJCEC-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-7-32-18-10-15(9-17(12-18)25(3,4)5)19(30)14-29-13-16-11-20(33-8-2)22(24(31)27-6)28-21(16)23(29)26/h9-12,26H,7-8,13-14H2,1-6H3,(H,27,31)/b26-23-.
What are the key properties of 6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?
6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-tert-butyl-5-ethoxyphenyl)-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is sourced from PubChem (CID 173049163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).