2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

C26H30N4O4 — CID 67137259

IUPAC2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C26H30N4O4/c1-6-33-23-12-17-14-30(24(28)18(17)13-19(23)25(32)29-5)15-21(31)16-7-8-22(34-10-9-27)20(11-16)26(2,3)4/h7-8,11-13,28H,6,10,14-15H2,1-5H3,(H,29,32)/b28-24-
InChIKeyQCEAUOJQMPVCKE-COOPMVRXSA-N
MW462.55 g/mol
LogP3.67
Rot. Bonds8

About 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 67137259) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
PubChem CID67137259
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C26H30N4O4/c1-6-33-23-12-17-14-30(24(28)18(17)13-19(23)25(32)29-5)15-21(31)16-7-8-22(34-10-9-27)20(11-16)26(2,3)4/h7-8,11-13,28H,6,10,14-15H2,1-5H3,(H,29,32)/b28-24-
InChIKeyQCEAUOJQMPVCKE-COOPMVRXSA-N
XLogP3.67
TPSA115.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.67
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

[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate
CID 67139590
2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67136951
6-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pyridine-3-carboxylic acid
CID 67136713
methyl 3-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]prop-2-enoate
CID 67138457
2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 58910000
2-[2-[3-tert-butyl-4-(propylcarbamoyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 150073407
6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67138695
2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 87284452
5-[2-(2-cyanopropan-2-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pentanoic acid;hydrobromide
CID 67136949
2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67136752
2-[2-(3-tert-butyl-5-chloro-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 87842972
2-[2-[4-(2-amino-2-oxoethoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide;hydrobromide
CID 67138813

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 67137259) is 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The InChIKey is QCEAUOJQMPVCKE-COOPMVRXSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-6-33-23-12-17-14-30(24(28)18(17)13-19(23)25(32)29-5)15-21(31)16-7-8-22(34-10-9-27)20(11-16)26(2,3)4/h7-8,11-13,28H,6,10,14-15H2,1-5H3,(H,29,32)/b28-24-.
What are the key properties of 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 67137259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).