2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine

C21H21N4O+ — CID 123753396

IUPAC2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine
SMILESCCCOc1[nH]c(N)c2[nH+]c(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C21H20N4O/c1-2-13-26-21-19-18(20(22)25-21)23-16(14-9-5-3-6-10-14)17(24-19)15-11-7-4-8-12-15/h3-12,25H,2,13,22H2,1H3/p+1
InChIKeyIISJXFNNIRYREN-UHFFFAOYSA-O
MW345.43 g/mol
LogP4.08
Rot. Bonds5

About 2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine

2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine (PubChem CID 123753396) has the molecular formula C21H21N4O+ and a molecular weight of 345.43 g/mol. Its IUPAC name is 2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine.

Molecular Properties

Compound Name2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine
PubChem CID123753396
Molecular FormulaC21H21N4O+
Molecular Weight345.43 g/mol
Exact Mass345.17
IUPAC Name2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine
SMILESCCCOc1[nH]c(N)c2[nH+]c(-c3ccccc3)c(-c3ccccc3)nc12
InChIInChI=1S/C21H20N4O/c1-2-13-26-21-19-18(20(22)25-21)23-16(14-9-5-3-6-10-14)17(24-19)15-11-7-4-8-12-15/h3-12,25H,2,13,22H2,1H3/p+1
InChIKeyIISJXFNNIRYREN-UHFFFAOYSA-O
XLogP4.08
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine?
The IUPAC name of 2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine (CID 123753396) is 2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine.
What is the SMILES notation for 2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine?
The canonical SMILES for 2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine is CCCOc1[nH]c(N)c2[nH+]c(-c3ccccc3)c(-c3ccccc3)nc12.
What is the InChIKey of 2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine?
The InChIKey is IISJXFNNIRYREN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O/c1-2-13-26-21-19-18(20(22)25-21)23-16(14-9-5-3-6-10-14)17(24-19)15-11-7-4-8-12-15/h3-12,25H,2,13,22H2,1H3/p+1.
What are the key properties of 2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine?
2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine has a molecular weight of 345.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-5-propoxy-6H-pyrrolo[3,4-b]pyrazin-1-ium-7-amine is sourced from PubChem (CID 123753396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).