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

C28H29N7 — CID 70692872

IUPACN'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine
SMILESc1ccc2c(c1)nc(NCCCNCCCNc1nc3ccccc3n3cccc13)c1cccn12
InChIInChI=1S/C28H29N7/c1-3-11-23-21(9-1)32-27(25-13-5-19-34(23)25)30-17-7-15-29-16-8-18-31-28-26-14-6-20-35(26)24-12-4-2-10-22(24)33-28/h1-6,9-14,19-20,29H,7-8,15-18H2,(H,30,32)(H,31,33)
InChIKeyQKUHMUIBEVXVGP-UHFFFAOYSA-N
MW463.59 g/mol
LogP5.18
Rot. Bonds10

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

N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine (PubChem CID 70692872) has the molecular formula C28H29N7 and a molecular weight of 463.59 g/mol. Its IUPAC name is N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine
PubChem CID70692872
Molecular FormulaC28H29N7
Molecular Weight463.59 g/mol
Exact Mass463.25
IUPAC NameN'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine
SMILESc1ccc2c(c1)nc(NCCCNCCCNc1nc3ccccc3n3cccc13)c1cccn12
InChIInChI=1S/C28H29N7/c1-3-11-23-21(9-1)32-27(25-13-5-19-34(23)25)30-17-7-15-29-16-8-18-31-28-26-14-6-20-35(26)24-12-4-2-10-22(24)33-28/h1-6,9-14,19-20,29H,7-8,15-18H2,(H,30,32)(H,31,33)
InChIKeyQKUHMUIBEVXVGP-UHFFFAOYSA-N
XLogP5.18
TPSA70.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.59
LogP ≤ 55.18
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-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine?
The IUPAC name of N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine (CID 70692872) is N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine.
What is the SMILES notation for N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine?
The canonical SMILES for N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine is c1ccc2c(c1)nc(NCCCNCCCNc1nc3ccccc3n3cccc13)c1cccn12.
What is the InChIKey of N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine?
The InChIKey is QKUHMUIBEVXVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7/c1-3-11-23-21(9-1)32-27(25-13-5-19-34(23)25)30-17-7-15-29-16-8-18-31-28-26-14-6-20-35(26)24-12-4-2-10-22(24)33-28/h1-6,9-14,19-20,29H,7-8,15-18H2,(H,30,32)(H,31,33).
What are the key properties of N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine?
N'-pyrrolo[1,2-a]quinoxalin-4-yl-N-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine has a molecular weight of 463.59 g/mol, XLogP of 5.18, 10 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-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine is sourced from PubChem (CID 70692872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).