1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione

C20H23N5O3 — CID 175511892

IUPAC1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)NC(=Cc2ncn(CCCn3cccc3)c2C2CC2)C1=O
InChIInChI=1S/C20H23N5O3/c1-14(26)25-12-18(27)22-17(20(25)28)11-16-19(15-5-6-15)24(13-21-16)10-4-9-23-7-2-3-8-23/h2-3,7-8,11,13,15H,4-6,9-10,12H2,1H3,(H,22,27)
InChIKeySBPLMVNBBVOWKM-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.50
Rot. Bonds6

About 1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione

1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione (PubChem CID 175511892) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione
PubChem CID175511892
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)NC(=Cc2ncn(CCCn3cccc3)c2C2CC2)C1=O
InChIInChI=1S/C20H23N5O3/c1-14(26)25-12-18(27)22-17(20(25)28)11-16-19(15-5-6-15)24(13-21-16)10-4-9-23-7-2-3-8-23/h2-3,7-8,11,13,15H,4-6,9-10,12H2,1H3,(H,22,27)
InChIKeySBPLMVNBBVOWKM-UHFFFAOYSA-N
XLogP1.50
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione with MolForge

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Related Compounds

4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 167152837
(3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 22055224
(3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione
CID 14194855
1-acetyl-3-[(5-phenyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione
CID 175526384
(3E)-1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
CID 67627241
1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione
CID 175526366
1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione
CID 175511858
(3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione
CID 177495079
(3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
CID 21308867
1-acetyl-3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazine-2,5-dione
CID 175526373
(3Z,6Z)-3-[[5-cyclopropyl-1-(3-piperazin-1-ylpropyl)imidazol-4-yl]methylidene]-6-[[3-(4-fluorophenoxy)phenyl]methylidene]piperazine-2,5-dione
CID 167152812
(3Z,6Z)-3-[[3-(4-fluorobenzoyl)phenyl]methylidene]-6-[[5-propan-2-yl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione
CID 170565531

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione?
The IUPAC name of 1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione (CID 175511892) is 1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for 1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione?
The canonical SMILES for 1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione is CC(=O)N1CC(=O)NC(=Cc2ncn(CCCn3cccc3)c2C2CC2)C1=O.
What is the InChIKey of 1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione?
The InChIKey is SBPLMVNBBVOWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14(26)25-12-18(27)22-17(20(25)28)11-16-19(15-5-6-15)24(13-21-16)10-4-9-23-7-2-3-8-23/h2-3,7-8,11,13,15H,4-6,9-10,12H2,1H3,(H,22,27).
What are the key properties of 1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione?
1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione has a molecular weight of 381.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 175511892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).