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

C25H30N4O5 — CID 67138577

IUPAC6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C)c(O)c(CNCC(C)=O)c1
InChIInChI=1S/C25H30N4O5/c1-5-34-22-8-18-12-29(24(26)19(18)9-20(22)25(33)27-4)13-21(31)16-6-14(2)23(32)17(7-16)11-28-10-15(3)30/h6-9,26,28,32H,5,10-13H2,1-4H3,(H,27,33)/b26-24-
InChIKeyLQLCKOTYULLTNN-LCUIJRPUSA-N
MW466.54 g/mol
LogP2.16
Rot. Bonds10

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

6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 67138577) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide
PubChem CID67138577
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C)c(O)c(CNCC(C)=O)c1
InChIInChI=1S/C25H30N4O5/c1-5-34-22-8-18-12-29(24(26)19(18)9-20(22)25(33)27-4)13-21(31)16-6-14(2)23(32)17(7-16)11-28-10-15(3)30/h6-9,26,28,32H,5,10-13H2,1-4H3,(H,27,33)/b26-24-
InChIKeyLQLCKOTYULLTNN-LCUIJRPUSA-N
XLogP2.16
TPSA131.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 87284452
2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 58910000
ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate
CID 90974358
6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide
CID 69458584
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-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 87284271
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-(dimethylamino)-4-methoxy-5-propan-2-ylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 25099878
2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67137259
6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67138695
[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate
CID 87284724

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The IUPAC name of 6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 67138577) is 6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(C)c(O)c(CNCC(C)=O)c1.
What is the InChIKey of 6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The InChIKey is LQLCKOTYULLTNN-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-5-34-22-8-18-12-29(24(26)19(18)9-20(22)25(33)27-4)13-21(31)16-6-14(2)23(32)17(7-16)11-28-10-15(3)30/h6-9,26,28,32H,5,10-13H2,1-4H3,(H,27,33)/b26-24-.
What are the key properties of 6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide?
6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 466.54 g/mol, XLogP of 2.16, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 67138577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).