methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H26N4O5 — CID 40837919

IUPACmethyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-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]2c2ccncc2)c1C
InChIInChI=1S/C22H26N4O5/c1-12-15(13(2)24-17(12)22(30)31-5)19(27)16-18(14-6-8-23-9-7-14)26(11-10-25(3)4)21(29)20(16)28/h6-9,18,24,27H,10-11H2,1-5H3/t18-/m1/s1
InChIKeyCQCBQFUWQODDPG-GOSISDBHSA-N
MW426.47 g/mol
LogP1.80
Rot. Bonds6

About methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 40837919) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID40837919
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Namemethyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-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]2c2ccncc2)c1C
InChIInChI=1S/C22H26N4O5/c1-12-15(13(2)24-17(12)22(30)31-5)19(27)16-18(14-6-8-23-9-7-14)26(11-10-25(3)4)21(29)20(16)28/h6-9,18,24,27H,10-11H2,1-5H3/t18-/m1/s1
InChIKeyCQCBQFUWQODDPG-GOSISDBHSA-N
XLogP1.80
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.80
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 methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

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)-[(2S)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98375126
methyl 4-[[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3764704
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-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 663527
methyl 4-[(Z)-[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6083406
methyl 4-[(E)-[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5389873
ethyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40835511
ethyl 4-[[1-[2-(dimethylamino)ethyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4041196
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
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-[[1-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3846504

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 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) is methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-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]2c2ccncc2)c1C.
What is the InChIKey of methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is CQCBQFUWQODDPG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-12-15(13(2)24-17(12)22(30)31-5)19(27)16-18(14-6-8-23-9-7-14)26(11-10-25(3)4)21(29)20(16)28/h6-9,18,24,27H,10-11H2,1-5H3/t18-/m1/s1.
What are the key properties of methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 40837919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).