1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine

C22H22N6O — CID 4889526

IUPAC1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCOCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc21
InChIInChI=1S/C22H22N6O/c1-27-17-11-6-5-10-16(17)26-21(27)18-19-22(28(20(18)23)12-7-13-29-2)25-15-9-4-3-8-14(15)24-19/h3-6,8-11H,7,12-13,23H2,1-2H3
InChIKeyQXNGSBMMEOFHHP-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.76
Rot. Bonds5

About 1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine

1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 4889526) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID4889526
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCOCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc21
InChIInChI=1S/C22H22N6O/c1-27-17-11-6-5-10-16(17)26-21(27)18-19-22(28(20(18)23)12-7-13-29-2)25-15-9-4-3-8-14(15)24-19/h3-6,8-11H,7,12-13,23H2,1-2H3
InChIKeyQXNGSBMMEOFHHP-UHFFFAOYSA-N
XLogP3.76
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine (CID 4889526) is 1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine is COCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc21.
What is the InChIKey of 1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is QXNGSBMMEOFHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-27-17-11-6-5-10-16(17)26-21(27)18-19-22(28(20(18)23)12-7-13-29-2)25-15-9-4-3-8-14(15)24-19/h3-6,8-11H,7,12-13,23H2,1-2H3.
What are the key properties of 1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine?
1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 386.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(1-methylbenzimidazol-2-yl)pyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 4889526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).