N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine

C32H36N8 — CID 11478144

IUPACN-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine
SMILESc1ccc2c(c1)nc(NCCCN1CCN(CCCNc3nc4ccccc4n4cccc34)CC1)c1cccn12
InChIInChI=1S/C32H36N8/c1-3-11-27-25(9-1)35-31(29-13-5-19-39(27)29)33-15-7-17-37-21-23-38(24-22-37)18-8-16-34-32-30-14-6-20-40(30)28-12-4-2-10-26(28)36-32/h1-6,9-14,19-20H,7-8,15-18,21-24H2,(H,33,35)(H,34,36)
InChIKeySEBCNQGDCFBGNY-UHFFFAOYSA-N
MW532.70 g/mol
LogP5.21
Rot. Bonds10

About N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine

N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine (PubChem CID 11478144) has the molecular formula C32H36N8 and a molecular weight of 532.70 g/mol. Its IUPAC name is N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine
PubChem CID11478144
Molecular FormulaC32H36N8
Molecular Weight532.70 g/mol
Exact Mass532.31
IUPAC NameN-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine
SMILESc1ccc2c(c1)nc(NCCCN1CCN(CCCNc3nc4ccccc4n4cccc34)CC1)c1cccn12
InChIInChI=1S/C32H36N8/c1-3-11-27-25(9-1)35-31(29-13-5-19-39(27)29)33-15-7-17-37-21-23-38(24-22-37)18-8-16-34-32-30-14-6-20-40(30)28-12-4-2-10-26(28)36-32/h1-6,9-14,19-20H,7-8,15-18,21-24H2,(H,33,35)(H,34,36)
InChIKeySEBCNQGDCFBGNY-UHFFFAOYSA-N
XLogP5.21
TPSA65.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine?
The IUPAC name of N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine (CID 11478144) is N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine.
What is the SMILES notation for N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine?
The canonical SMILES for N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine is c1ccc2c(c1)nc(NCCCN1CCN(CCCNc3nc4ccccc4n4cccc34)CC1)c1cccn12.
What is the InChIKey of N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine?
The InChIKey is SEBCNQGDCFBGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8/c1-3-11-27-25(9-1)35-31(29-13-5-19-39(27)29)33-15-7-17-37-21-23-38(24-22-37)18-8-16-34-32-30-14-6-20-40(30)28-12-4-2-10-26(28)36-32/h1-6,9-14,19-20H,7-8,15-18,21-24H2,(H,33,35)(H,34,36).
What are the key properties of N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine?
N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine has a molecular weight of 532.70 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]piperazin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-amine is sourced from PubChem (CID 11478144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).