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

C26H33N3O7 — CID 98458375

IUPACmethyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C
InChIInChI=1S/C26H33N3O7/c1-14-18(15(2)27-20(14)26(33)36-7)22(30)19-21(16-10-8-11-17(34-5)24(16)35-6)29(25(32)23(19)31)13-9-12-28(3)4/h8,10-11,21,27,30H,9,12-13H2,1-7H3/b22-19+/t21-/m1/s1
InChIKeyCZNRMKQBEZJXCZ-OBVHCKHUSA-N
MW499.56 g/mol
LogP2.81
Rot. Bonds9

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

methyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 98458375) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is methyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID98458375
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Namemethyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C
InChIInChI=1S/C26H33N3O7/c1-14-18(15(2)27-20(14)26(33)36-7)22(30)19-21(16-10-8-11-17(34-5)24(16)35-6)29(25(32)23(19)31)13-9-12-28(3)4/h8,10-11,21,27,30H,9,12-13H2,1-7H3/b22-19+/t21-/m1/s1
InChIKeyCZNRMKQBEZJXCZ-OBVHCKHUSA-N
XLogP2.81
TPSA121.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 4-[[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40835777
methyl 4-[[1-[3-(dimethylamino)propyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3823241
methyl 4-[[2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5268315
methyl 4-[(E)-[(2R)-2-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98487487
methyl 4-[[1-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3846504
methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98320054
methyl 4-[[(2R)-2-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40837659
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
methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40837923
methyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98375126
methyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98314624

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 98458375) is methyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C.
What is the InChIKey of methyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is CZNRMKQBEZJXCZ-OBVHCKHUSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-14-18(15(2)27-20(14)26(33)36-7)22(30)19-21(16-10-8-11-17(34-5)24(16)35-6)29(25(32)23(19)31)13-9-12-28(3)4/h8,10-11,21,27,30H,9,12-13H2,1-7H3/b22-19+/t21-/m1/s1.
What are the key properties of methyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(2R)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 98458375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).