1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione

C24H24N4O4 — CID 121241028

IUPAC1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione
SMILESCC(=O)N1CC(=O)C(C(c2cccnc2)c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C1=O
InChIInChI=1S/C24H24N4O4/c1-15-16(2)28(32)23(26(15)13-18-8-5-4-6-9-18)21(19-10-7-11-25-12-19)22-20(30)14-27(17(3)29)24(22)31/h4-12,21-22H,13-14H2,1-3H3
InChIKeyNYKSQASWADIOKX-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.89
Rot. Bonds5

About 1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione

1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione (PubChem CID 121241028) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione
PubChem CID121241028
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione
SMILESCC(=O)N1CC(=O)C(C(c2cccnc2)c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C1=O
InChIInChI=1S/C24H24N4O4/c1-15-16(2)28(32)23(26(15)13-18-8-5-4-6-9-18)21(19-10-7-11-25-12-19)22-20(30)14-27(17(3)29)24(22)31/h4-12,21-22H,13-14H2,1-3H3
InChIKeyNYKSQASWADIOKX-UHFFFAOYSA-N
XLogP1.89
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione?
The IUPAC name of 1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione (CID 121241028) is 1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione?
The canonical SMILES for 1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione is CC(=O)N1CC(=O)C(C(c2cccnc2)c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C1=O.
What is the InChIKey of 1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione?
The InChIKey is NYKSQASWADIOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-15-16(2)28(32)23(26(15)13-18-8-5-4-6-9-18)21(19-10-7-11-25-12-19)22-20(30)14-27(17(3)29)24(22)31/h4-12,21-22H,13-14H2,1-3H3.
What are the key properties of 1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione?
1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione has a molecular weight of 432.48 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-pyridin-3-ylmethyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 121241028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).