2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide

C23H25N3O3 — CID 68995794

IUPAC2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
SMILESCc1cccc(-c2cn3cc(C#CCCO)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C23H25N3O3/c1-16(2)24-22(28)15-26-21(19-9-6-7-17(3)11-19)14-25-13-18(8-4-5-10-27)12-20(25)23(26)29/h6-7,9,11-14,16,27H,5,10,15H2,1-3H3,(H,24,28)
InChIKeyIJLYEBCRKRQPDD-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.33
Rot. Bonds5

About 2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide

2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide (PubChem CID 68995794) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
PubChem CID68995794
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide
SMILESCc1cccc(-c2cn3cc(C#CCCO)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIInChI=1S/C23H25N3O3/c1-16(2)24-22(28)15-26-21(19-9-6-7-17(3)11-19)14-25-13-18(8-4-5-10-27)12-20(25)23(26)29/h6-7,9,11-14,16,27H,5,10,15H2,1-3H3,(H,24,28)
InChIKeyIJLYEBCRKRQPDD-UHFFFAOYSA-N
XLogP2.33
TPSA75.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide (CID 68995794) is 2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide is Cc1cccc(-c2cn3cc(C#CCCO)cc3c(=O)n2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide?
The InChIKey is IJLYEBCRKRQPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16(2)24-22(28)15-26-21(19-9-6-7-17(3)11-19)14-25-13-18(8-4-5-10-27)12-20(25)23(26)29/h6-7,9,11-14,16,27H,5,10,15H2,1-3H3,(H,24,28).
What are the key properties of 2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide?
2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide has a molecular weight of 391.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-hydroxybut-1-ynyl)-3-(3-methylphenyl)-1-oxopyrrolo[1,2-a]pyrazin-2-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 68995794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).