methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H26N4O7 — CID 40835903

IUPACmethyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C23H26N4O7/c1-12-16(13(2)24-18(12)23(31)34-5)20(28)17-19(14-7-6-8-15(11-14)27(32)33)26(10-9-25(3)4)22(30)21(17)29/h6-8,11,19,24,28H,9-10H2,1-5H3/t19-/m0/s1
InChIKeyZDSAHPPZUNMTES-IBGZPJMESA-N
MW470.48 g/mol
LogP2.31
Rot. Bonds7

About methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 40835903) has the molecular formula C23H26N4O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID40835903
Molecular FormulaC23H26N4O7
Molecular Weight470.48 g/mol
Exact Mass470.18
IUPAC Namemethyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C23H26N4O7/c1-12-16(13(2)24-18(12)23(31)34-5)20(28)17-19(14-7-6-8-15(11-14)27(32)33)26(10-9-25(3)4)22(30)21(17)29/h6-8,11,19,24,28H,9-10H2,1-5H3/t19-/m0/s1
InChIKeyZDSAHPPZUNMTES-IBGZPJMESA-N
XLogP2.31
TPSA146.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.31
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(E)-[(2R)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98324439
ethyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98318131
methyl 4-[[1-[2-(dimethylamino)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3750741
methyl 4-[[1-[3-(diethylamino)propyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3296035
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-[[(2R)-2-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40835909
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
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2,4,5-trimethyl-1H-pyrrol-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 110276669
methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40837919
methyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98321624
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 40835903) is methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZDSAHPPZUNMTES-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N4O7/c1-12-16(13(2)24-18(12)23(31)34-5)20(28)17-19(14-7-6-8-15(11-14)27(32)33)26(10-9-25(3)4)22(30)21(17)29/h6-8,11,19,24,28H,9-10H2,1-5H3/t19-/m0/s1.
What are the key properties of methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 470.48 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-1-[2-(dimethylamino)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 40835903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).