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

C29H31N7 — CID 11179052

IUPACN'-methyl-N-pyrrolo[1,2-a]quinoxalin-4-yl-N'-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine
SMILESCN(CCCNc1nc2ccccc2n2cccc12)CCCNc1nc2ccccc2n2cccc12
InChIInChI=1S/C29H31N7/c1-34(18-8-16-30-28-26-14-6-20-35(26)24-12-4-2-10-22(24)32-28)19-9-17-31-29-27-15-7-21-36(27)25-13-5-3-11-23(25)33-29/h2-7,10-15,20-21H,8-9,16-19H2,1H3,(H,30,32)(H,31,33)
InChIKeyFDLHKNVVJONQRF-UHFFFAOYSA-N
MW477.62 g/mol
LogP5.52
Rot. Bonds10

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

N'-methyl-N-pyrrolo[1,2-a]quinoxalin-4-yl-N'-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine (PubChem CID 11179052) has the molecular formula C29H31N7 and a molecular weight of 477.62 g/mol. Its IUPAC name is N'-methyl-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'-methyl-N-pyrrolo[1,2-a]quinoxalin-4-yl-N'-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine
PubChem CID11179052
Molecular FormulaC29H31N7
Molecular Weight477.62 g/mol
Exact Mass477.26
IUPAC NameN'-methyl-N-pyrrolo[1,2-a]quinoxalin-4-yl-N'-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine
SMILESCN(CCCNc1nc2ccccc2n2cccc12)CCCNc1nc2ccccc2n2cccc12
InChIInChI=1S/C29H31N7/c1-34(18-8-16-30-28-26-14-6-20-35(26)24-12-4-2-10-22(24)32-28)19-9-17-31-29-27-15-7-21-36(27)25-13-5-3-11-23(25)33-29/h2-7,10-15,20-21H,8-9,16-19H2,1H3,(H,30,32)(H,31,33)
InChIKeyFDLHKNVVJONQRF-UHFFFAOYSA-N
XLogP5.52
TPSA61.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 55.52
H-Bond Donors ≤ 52
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'-methyl-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'-methyl-N-pyrrolo[1,2-a]quinoxalin-4-yl-N'-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine (CID 11179052) is N'-methyl-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'-methyl-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'-methyl-N-pyrrolo[1,2-a]quinoxalin-4-yl-N'-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine is CN(CCCNc1nc2ccccc2n2cccc12)CCCNc1nc2ccccc2n2cccc12.
What is the InChIKey of N'-methyl-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 FDLHKNVVJONQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7/c1-34(18-8-16-30-28-26-14-6-20-35(26)24-12-4-2-10-22(24)32-28)19-9-17-31-29-27-15-7-21-36(27)25-13-5-3-11-23(25)33-29/h2-7,10-15,20-21H,8-9,16-19H2,1H3,(H,30,32)(H,31,33).
What are the key properties of N'-methyl-N-pyrrolo[1,2-a]quinoxalin-4-yl-N'-[3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)propyl]propane-1,3-diamine?
N'-methyl-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 477.62 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-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 11179052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).