methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C28H29N3O5 — CID 98324896

IUPACmethyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-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(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C28H29N3O5/c1-15(2)19-8-10-20(11-9-19)24-22(25(32)21-16(3)23(28(35)36-5)30-17(21)4)26(33)27(34)31(24)14-18-7-6-12-29-13-18/h6-13,15,24,30,32H,14H2,1-5H3/b25-22+/t24-/m1/s1
InChIKeyYJDCMDDSTRZPCB-ZZIWUOEGSA-N
MW487.56 g/mol
LogP4.56
Rot. Bonds6

About methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 98324896) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID98324896
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Namemethyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-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(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C28H29N3O5/c1-15(2)19-8-10-20(11-9-19)24-22(25(32)21-16(3)23(28(35)36-5)30-17(21)4)26(33)27(34)31(24)14-18-7-6-12-29-13-18/h6-13,15,24,30,32H,14H2,1-5H3/b25-22+/t24-/m1/s1
InChIKeyYJDCMDDSTRZPCB-ZZIWUOEGSA-N
XLogP4.56
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[[(2S)-2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40835379
ethyl 4-[hydroxy-[(2R)-2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40959372
methyl 4-[hydroxy-[2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3808715
methyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98386205
methyl 4-[(E)-[(2R)-2-(3-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98377885
ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98375060
methyl 4-[(E)-hydroxy-[(2S)-2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98386992
ethyl 4-[[2-(4-ethoxyphenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3435402
ethyl 4-[hydroxy-[(2R)-2-(4-nitrophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41000445
ethyl 4-[[2-(3-chlorophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3314214
ethyl 4-[[(2R)-2-(3-chlorophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40999739
methyl 4-[(E)-[(2R)-1-[2-(diethylamino)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98378456

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 98324896) is methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-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(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1C.
What is the InChIKey of methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YJDCMDDSTRZPCB-ZZIWUOEGSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-15(2)19-8-10-20(11-9-19)24-22(25(32)21-16(3)23(28(35)36-5)30-17(21)4)26(33)27(34)31(24)14-18-7-6-12-29-13-18/h6-13,15,24,30,32H,14H2,1-5H3/b25-22+/t24-/m1/s1.
What are the key properties of methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(2R)-4,5-dioxo-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 98324896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).