ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C25H27N5O5 — CID 5389951

IUPACethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)C2c2ccncc2)c1C
InChIInChI=1S/C25H27N5O5/c1-4-35-25(34)20-15(2)18(16(3)28-20)22(31)19-21(17-6-8-26-9-7-17)30(24(33)23(19)32)12-5-11-29-13-10-27-14-29/h6-10,13-14,21,28,31H,4-5,11-12H2,1-3H3/b22-19+
InChIKeyLSMHULQPXXIYNQ-ZBJSNUHESA-N
MW477.52 g/mol
LogP2.91
Rot. Bonds8

About ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 5389951) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID5389951
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Nameethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)C2c2ccncc2)c1C
InChIInChI=1S/C25H27N5O5/c1-4-35-25(34)20-15(2)18(16(3)28-20)22(31)19-21(17-6-8-26-9-7-17)30(24(33)23(19)32)12-5-11-29-13-10-27-14-29/h6-10,13-14,21,28,31H,4-5,11-12H2,1-3H3/b22-19+
InChIKeyLSMHULQPXXIYNQ-ZBJSNUHESA-N
XLogP2.91
TPSA130.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.91
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 ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 5389951) is ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)C2c2ccncc2)c1C.
What is the InChIKey of ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is LSMHULQPXXIYNQ-ZBJSNUHESA-N. The full InChI is InChI=1S/C25H27N5O5/c1-4-35-25(34)20-15(2)18(16(3)28-20)22(31)19-21(17-6-8-26-9-7-17)30(24(33)23(19)32)12-5-11-29-13-10-27-14-29/h6-10,13-14,21,28,31H,4-5,11-12H2,1-3H3/b22-19+.
What are the key properties of ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5389951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).