[4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate

C24H29N7O3 — CID 177040583

IUPAC[4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate
SMILESCc1cc2cc(N3c4nccc(N5CCNC(C)(C)C5)c4CC3OC(=O)C(N)=O)c(C)cn2n1
InChIInChI=1S/C24H29N7O3/c1-14-12-30-16(9-15(2)28-30)10-19(14)31-20(34-23(33)21(25)32)11-17-18(5-6-26-22(17)31)29-8-7-27-24(3,4)13-29/h5-6,9-10,12,20,27H,7-8,11,13H2,1-4H3,(H2,25,32)
InChIKeyACVGNWQTXCJSJI-UHFFFAOYSA-N
MW463.54 g/mol
LogP1.58
Rot. Bonds3

About [4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate

[4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate (PubChem CID 177040583) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is [4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate.

Molecular Properties

Compound Name[4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate
PubChem CID177040583
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name[4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate
SMILESCc1cc2cc(N3c4nccc(N5CCNC(C)(C)C5)c4CC3OC(=O)C(N)=O)c(C)cn2n1
InChIInChI=1S/C24H29N7O3/c1-14-12-30-16(9-15(2)28-30)10-19(14)31-20(34-23(33)21(25)32)11-17-18(5-6-26-22(17)31)29-8-7-27-24(3,4)13-29/h5-6,9-10,12,20,27H,7-8,11,13H2,1-4H3,(H2,25,32)
InChIKeyACVGNWQTXCJSJI-UHFFFAOYSA-N
XLogP1.58
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?
The IUPAC name of [4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate (CID 177040583) is [4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate.
What is the SMILES notation for [4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?
The canonical SMILES for [4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate is Cc1cc2cc(N3c4nccc(N5CCNC(C)(C)C5)c4CC3OC(=O)C(N)=O)c(C)cn2n1.
What is the InChIKey of [4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?
The InChIKey is ACVGNWQTXCJSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-14-12-30-16(9-15(2)28-30)10-19(14)31-20(34-23(33)21(25)32)11-17-18(5-6-26-22(17)31)29-8-7-27-24(3,4)13-29/h5-6,9-10,12,20,27H,7-8,11,13H2,1-4H3,(H2,25,32).
What are the key properties of [4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?
[4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate has a molecular weight of 463.54 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3-dimethylpiperazin-1-yl)-1-(2,6-dimethylpyrazolo[1,5-a]pyridin-5-yl)-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate is sourced from PubChem (CID 177040583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).