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

C25H32N4O5 — CID 28685839

IUPACmethyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccnc1
InChIInChI=1S/C25H32N4O5/c1-6-28(7-2)12-9-13-29-21(17-10-8-11-26-14-17)19(23(31)24(29)32)22(30)18-15(3)20(25(33)34-5)27-16(18)4/h8,10-11,14,21,27,30H,6-7,9,12-13H2,1-5H3/t21-/m1/s1
InChIKeyGKXZDZSDEMZKCS-OAQYLSRUSA-N
MW468.55 g/mol
LogP2.97
Rot. Bonds9

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

methyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 28685839) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID28685839
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Namemethyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccnc1
InChIInChI=1S/C25H32N4O5/c1-6-28(7-2)12-9-13-29-21(17-10-8-11-26-14-17)19(23(31)24(29)32)22(30)18-15(3)20(25(33)34-5)27-16(18)4/h8,10-11,14,21,27,30H,6-7,9,12-13H2,1-5H3/t21-/m1/s1
InChIKeyGKXZDZSDEMZKCS-OAQYLSRUSA-N
XLogP2.97
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.97
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-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42952192
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-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 28663422
methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 28685935
methyl 4-[(E)-[1-[3-(diethylamino)propyl]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6318260
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-[[1-[3-(diethylamino)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3789575
methyl 4-[[1-[3-(diethylamino)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3490836
methyl 4-[(E)-[(2S)-1-[3-(diethylamino)propyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40978167
methyl 4-[(E)-[(2R)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98319890
methyl 4-[(E)-[(2R)-1-[2-(diethylamino)ethyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40925241
methyl 4-[(E)-[(2S)-1-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40993705

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 28685839) is methyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccnc1.
What is the InChIKey of methyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is GKXZDZSDEMZKCS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-6-28(7-2)12-9-13-29-21(17-10-8-11-26-14-17)19(23(31)24(29)32)22(30)18-15(3)20(25(33)34-5)27-16(18)4/h8,10-11,14,21,27,30H,6-7,9,12-13H2,1-5H3/t21-/m1/s1.
What are the key properties of methyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 28685839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).