1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide

C21H22N2O6 — CID 57117723

IUPAC1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide
SMILESCOC1OC(C(=O)NCCN2CCOCC2)=CC2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H22N2O6/c1-27-21-17-15(18(24)13-4-2-3-5-14(13)19(17)25)12-16(29-21)20(26)22-6-7-23-8-10-28-11-9-23/h2-5,12,21H,6-11H2,1H3,(H,22,26)
InChIKeyMDHHQNIVJYQRDQ-UHFFFAOYSA-N
MW398.42 g/mol
LogP0.70
Rot. Bonds5

About 1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide

1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide (PubChem CID 57117723) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide.

Molecular Properties

Compound Name1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide
PubChem CID57117723
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide
SMILESCOC1OC(C(=O)NCCN2CCOCC2)=CC2=C1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H22N2O6/c1-27-21-17-15(18(24)13-4-2-3-5-14(13)19(17)25)12-16(29-21)20(26)22-6-7-23-8-10-28-11-9-23/h2-5,12,21H,6-11H2,1H3,(H,22,26)
InChIKeyMDHHQNIVJYQRDQ-UHFFFAOYSA-N
XLogP0.70
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide with MolForge

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Related Compounds

3-methyl-N-(2-morpholin-4-ylethyl)-4,5-dioxobenzo[g][1]benzofuran-2-carboxamide
CID 175412482
2-methyl-N-(2-morpholin-4-ylethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
CID 1179676
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 108874898
2-(1,3-dioxoisoindol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 4629546
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484
2-methoxy-6-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 131898398
methyl 2-[2-(2-morpholin-4-ylethylcarbamoyl)phenyl]sulfanylpropanoate
CID 55883515
N-(2-morpholin-4-ylethyl)-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxamide;hydrochloride
CID 71828610
2-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 799090
N-(3-morpholin-4-ylpropyl)-9-oxofluorene-4-carboxamide
CID 2818270
N-(3-morpholin-4-ylpropyl)-2-propan-2-ylbenzamide
CID 143519809
1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 110408119

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide?
The IUPAC name of 1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide (CID 57117723) is 1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide.
What is the SMILES notation for 1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide?
The canonical SMILES for 1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide is COC1OC(C(=O)NCCN2CCOCC2)=CC2=C1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide?
The InChIKey is MDHHQNIVJYQRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-21-17-15(18(24)13-4-2-3-5-14(13)19(17)25)12-16(29-21)20(26)22-6-7-23-8-10-28-11-9-23/h2-5,12,21H,6-11H2,1H3,(H,22,26).
What are the key properties of 1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide?
1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-(2-morpholin-4-ylethyl)-5,10-dioxo-1H-benzo[g]isochromene-3-carboxamide is sourced from PubChem (CID 57117723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).