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

C24H30N4O5 — CID 5389840

IUPACethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccnc2)c1C
InChIInChI=1S/C24H30N4O5/c1-6-33-24(32)19-14(2)17(15(3)26-19)21(29)18-20(16-9-7-10-25-13-16)28(23(31)22(18)30)12-8-11-27(4)5/h7,9-10,13,20,26,29H,6,8,11-12H2,1-5H3/b21-18+
InChIKeyZAOULCNWPJILSJ-DYTRJAOYSA-N
MW454.53 g/mol
LogP2.58
Rot. Bonds8

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

ethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 5389840) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID5389840
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Nameethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccnc2)c1C
InChIInChI=1S/C24H30N4O5/c1-6-33-24(32)19-14(2)17(15(3)26-19)21(29)18-20(16-9-7-10-25-13-16)28(23(31)22(18)30)12-8-11-27(4)5/h7,9-10,13,20,26,29H,6,8,11-12H2,1-5H3/b21-18+
InChIKeyZAOULCNWPJILSJ-DYTRJAOYSA-N
XLogP2.58
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.58
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 5389840) is ethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cccnc2)c1C.
What is the InChIKey of ethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZAOULCNWPJILSJ-DYTRJAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-6-33-24(32)19-14(2)17(15(3)26-19)21(29)18-20(16-9-7-10-25-13-16)28(23(31)22(18)30)12-8-11-27(4)5/h7,9-10,13,20,26,29H,6,8,11-12H2,1-5H3/b21-18+.
What are the key properties of ethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 5389840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).