methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C25H30N2O6 — CID 78256669

IUPACmethyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C25H30N2O6/c1-31-25(30)17-8-6-16(7-9-17)21-20-22(28)18-4-2-3-5-19(18)33-23(20)24(29)27(21)11-10-26-12-14-32-15-13-26/h6-9,18-19,21H,2-5,10-15H2,1H3
InChIKeyJIYUKRIHIVKGCV-UHFFFAOYSA-N
MW454.52 g/mol
LogP2.10
Rot. Bonds5

About methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 78256669) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID78256669
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Namemethyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C25H30N2O6/c1-31-25(30)17-8-6-16(7-9-17)21-20-22(28)18-4-2-3-5-19(18)33-23(20)24(29)27(21)11-10-26-12-14-32-15-13-26/h6-9,18-19,21H,2-5,10-15H2,1H3
InChIKeyJIYUKRIHIVKGCV-UHFFFAOYSA-N
XLogP2.10
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate with MolForge

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Related Compounds

6-methoxy-1-(4-methylphenyl)-2-(2-morpholin-4-ylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73263751
1-(4-ethylphenyl)-2-(2-methoxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74711976
1-(4-tert-butylphenyl)-6-methoxy-2-(2-morpholin-4-ylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74571016
1-(2-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254349
7-chloro-1-(3,4-dimethoxyphenyl)-2-(2-morpholin-4-ylethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74571054
7-chloro-2-(2-morpholin-4-ylethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78264719
2-butyl-1-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73259990
methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 78254498
1-(4-chlorophenyl)-6-methoxy-2-(3-morpholin-4-ylpropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74570981
7-methyl-2-(2-morpholin-4-ylethyl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74571064
1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248172
2-[3-(dimethylamino)propyl]-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256349

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 78256669) is methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is JIYUKRIHIVKGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-31-25(30)17-8-6-16(7-9-17)21-20-22(28)18-4-2-3-5-19(18)33-23(20)24(29)27(21)11-10-26-12-14-32-15-13-26/h6-9,18-19,21H,2-5,10-15H2,1H3.
What are the key properties of methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 454.52 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 78256669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).