methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C25H24N2O6 — CID 2036219

IUPACmethyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C25H24N2O6/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/h2-9,21H,10-15H2,1H3/t21-/m0/s1
InChIKeyKFCWIMDDEUWFMC-NRFANRHFSA-N
MW448.48 g/mol
LogP2.46
Rot. Bonds5

About methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 2036219) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID2036219
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Namemethyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C25H24N2O6/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/h2-9,21H,10-15H2,1H3/t21-/m0/s1
InChIKeyKFCWIMDDEUWFMC-NRFANRHFSA-N
XLogP2.46
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[6-methoxy-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 4972332
methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19113859
methyl 4-[(1R)-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 7560102
1-(4-methylsulfanylphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709229
(1R)-1-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2008057
methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 5116718
1-(4-butoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709206
2-(2-morpholin-4-ylethyl)-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709207
1-(4-fluorophenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4546653
(1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 39865713
2-[4-[(1S)-2-(3-morpholin-4-ylpropyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide
CID 39865672
(1S)-1-(4-hydroxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27309153

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 2036219) is methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is KFCWIMDDEUWFMC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N2O6/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/h2-9,21H,10-15H2,1H3/t21-/m0/s1.
What are the key properties of methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 448.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2036219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).