[1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate

C25H24N4O6 — CID 22476261

IUPAC[1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)cn(C(C)=O)c2n1
InChIInChI=1S/C25H24N4O6/c1-15-13-27(24(33)18-7-5-4-6-8-18)11-12-28(15)25(34)22(32)20-14-29(16(2)30)23-19(20)9-10-21(26-23)35-17(3)31/h4-10,14-15H,11-13H2,1-3H3
InChIKeyJZLGERJTGWASPZ-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.18
Rot. Bonds4

About [1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate

[1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate (PubChem CID 22476261) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is [1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate.

Molecular Properties

Compound Name[1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate
PubChem CID22476261
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Name[1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)cn(C(C)=O)c2n1
InChIInChI=1S/C25H24N4O6/c1-15-13-27(24(33)18-7-5-4-6-8-18)11-12-28(15)25(34)22(32)20-14-29(16(2)30)23-19(20)9-10-21(26-23)35-17(3)31/h4-10,14-15H,11-13H2,1-3H3
InChIKeyJZLGERJTGWASPZ-UHFFFAOYSA-N
XLogP2.18
TPSA118.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate?
The IUPAC name of [1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate (CID 22476261) is [1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate.
What is the SMILES notation for [1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate?
The canonical SMILES for [1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate is CC(=O)Oc1ccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)cn(C(C)=O)c2n1.
What is the InChIKey of [1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate?
The InChIKey is JZLGERJTGWASPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-15-13-27(24(33)18-7-5-4-6-8-18)11-12-28(15)25(34)22(32)20-14-29(16(2)30)23-19(20)9-10-21(26-23)35-17(3)31/h4-10,14-15H,11-13H2,1-3H3.
What are the key properties of [1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate?
[1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate has a molecular weight of 476.49 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]pyrrolo[2,3-b]pyridin-6-yl] acetate is sourced from PubChem (CID 22476261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).