ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H31N3O6 — CID 98378113

IUPACethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)c1C
InChIInChI=1S/C24H31N3O6/c1-7-32-24(31)19-14(3)17(15(4)25-19)21(28)18-20(16-10-9-13(2)33-16)27(23(30)22(18)29)12-8-11-26(5)6/h9-10,20,25,28H,7-8,11-12H2,1-6H3/b21-18+/t20-/m0/s1
InChIKeyICXNOCYUORYTBX-ASBZNUFUSA-N
MW457.53 g/mol
LogP3.08
Rot. Bonds8

About ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 98378113) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID98378113
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC Nameethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)c1C
InChIInChI=1S/C24H31N3O6/c1-7-32-24(31)19-14(3)17(15(4)25-19)21(28)18-20(16-10-9-13(2)33-16)27(23(30)22(18)29)12-8-11-26(5)6/h9-10,20,25,28H,7-8,11-12H2,1-6H3/b21-18+/t20-/m0/s1
InChIKeyICXNOCYUORYTBX-ASBZNUFUSA-N
XLogP3.08
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 110276698
ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98387574
ethyl 4-[[1-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3252993
ethyl 4-[[(2S)-2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40835431
ethyl 4-[[1-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3781470
ethyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40996760
ethyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98387035
ethyl 4-[[1-[3-(dimethylamino)propyl]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4309895
methyl 4-[[1-[3-(dimethylamino)propyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3509514
methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40835791
ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98323026
ethyl 4-[[1-[2-(dimethylamino)ethyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4041196

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 98378113) is ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)c1C.
What is the InChIKey of ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ICXNOCYUORYTBX-ASBZNUFUSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-7-32-24(31)19-14(3)17(15(4)25-19)21(28)18-20(16-10-9-13(2)33-16)27(23(30)22(18)29)12-8-11-26(5)6/h9-10,20,25,28H,7-8,11-12H2,1-6H3/b21-18+/t20-/m0/s1.
What are the key properties of ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 98378113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).