N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine

C27H27N7 — CID 70692871

IUPACN'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine
SMILESc1ccc2c(c1)nc(NCCCNCCNc1nc3ccccc3n3cccc13)c1cccn12
InChIInChI=1S/C27H27N7/c1-3-10-22-20(8-1)31-26(24-12-5-18-33(22)24)29-15-7-14-28-16-17-30-27-25-13-6-19-34(25)23-11-4-2-9-21(23)32-27/h1-6,8-13,18-19,28H,7,14-17H2,(H,29,31)(H,30,32)
InChIKeyWCNDNGRGMWDUMQ-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.79
Rot. Bonds9

About N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine

N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine (PubChem CID 70692871) has the molecular formula C27H27N7 and a molecular weight of 449.56 g/mol. Its IUPAC name is N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine
PubChem CID70692871
Molecular FormulaC27H27N7
Molecular Weight449.56 g/mol
Exact Mass449.23
IUPAC NameN'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine
SMILESc1ccc2c(c1)nc(NCCCNCCNc1nc3ccccc3n3cccc13)c1cccn12
InChIInChI=1S/C27H27N7/c1-3-10-22-20(8-1)31-26(24-12-5-18-33(22)24)29-15-7-14-28-16-17-30-27-25-13-6-19-34(25)23-11-4-2-9-21(23)32-27/h1-6,8-13,18-19,28H,7,14-17H2,(H,29,31)(H,30,32)
InChIKeyWCNDNGRGMWDUMQ-UHFFFAOYSA-N
XLogP4.79
TPSA70.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.79
H-Bond Donors ≤ 53
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 N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine?
The IUPAC name of N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine (CID 70692871) is N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine is c1ccc2c(c1)nc(NCCCNCCNc1nc3ccccc3n3cccc13)c1cccn12.
What is the InChIKey of N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine?
The InChIKey is WCNDNGRGMWDUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7/c1-3-10-22-20(8-1)31-26(24-12-5-18-33(22)24)29-15-7-14-28-16-17-30-27-25-13-6-19-34(25)23-11-4-2-9-21(23)32-27/h1-6,8-13,18-19,28H,7,14-17H2,(H,29,31)(H,30,32).
What are the key properties of N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine?
N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine has a molecular weight of 449.56 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]propane-1,3-diamine is sourced from PubChem (CID 70692871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).