6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide

C23H27N3O6 — CID 69458584

IUPAC6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H27N3O6/c1-6-32-18-9-14-11-26(22(24)15(14)10-16(18)23(28)25-2)12-17(27)13-7-19(29-3)21(31-5)20(8-13)30-4/h7-10,24H,6,11-12H2,1-5H3,(H,25,28)/b24-22-
InChIKeyPYCCSHAIEDTJEX-GYHWCHFESA-N
MW441.48 g/mol
LogP2.49
Rot. Bonds9

About 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide

6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide (PubChem CID 69458584) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide
PubChem CID69458584
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H27N3O6/c1-6-32-18-9-14-11-26(22(24)15(14)10-16(18)23(28)25-2)12-17(27)13-7-19(29-3)21(31-5)20(8-13)30-4/h7-10,24H,6,11-12H2,1-5H3,(H,25,28)/b24-22-
InChIKeyPYCCSHAIEDTJEX-GYHWCHFESA-N
XLogP2.49
TPSA110.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 25099878
[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate
CID 87284724
2-[2-[3-tert-butyl-4-methoxy-5-(propan-2-ylamino)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 25100655
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-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 58910000
2-[2-[3-(4-acetylpiperazin-1-yl)-5-tert-butyl-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67137369
2-[2-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrochloride
CID 67139447
6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide
CID 69460584
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-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67137283
2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-7-methoxy-3,3-dimethyl-2H-indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 67139366

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide?
The IUPAC name of 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide (CID 69458584) is 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide.
What is the SMILES notation for 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide?
The canonical SMILES for 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide?
The InChIKey is PYCCSHAIEDTJEX-GYHWCHFESA-N. The full InChI is InChI=1S/C23H27N3O6/c1-6-32-18-9-14-11-26(22(24)15(14)10-16(18)23(28)25-2)12-17(27)13-7-19(29-3)21(31-5)20(8-13)30-4/h7-10,24H,6,11-12H2,1-5H3,(H,25,28)/b24-22-.
What are the key properties of 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide?
6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide is sourced from PubChem (CID 69458584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).