3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol

C25H31N5O2 — CID 138648346

IUPAC3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol
SMILES[H]/N=C/Cc1cnc2ccc(N(CCCN3CCC(C)C3)c3cc(O)cc(OC)c3)cc2n1
InChIInChI=1S/C25H31N5O2/c1-18-7-11-29(17-18)9-3-10-30(21-12-22(31)15-23(13-21)32-2)20-4-5-24-25(14-20)28-19(6-8-26)16-27-24/h4-5,8,12-16,18,26,31H,3,6-7,9-11,17H2,1-2H3/b26-8+
InChIKeyMRBOGRHEJMLJCY-MWRNPHMMSA-N
MW433.56 g/mol
LogP4.41
Rot. Bonds9

About 3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol

3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol (PubChem CID 138648346) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol.

Molecular Properties

Compound Name3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol
PubChem CID138648346
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol
SMILES[H]/N=C/Cc1cnc2ccc(N(CCCN3CCC(C)C3)c3cc(O)cc(OC)c3)cc2n1
InChIInChI=1S/C25H31N5O2/c1-18-7-11-29(17-18)9-3-10-30(21-12-22(31)15-23(13-21)32-2)20-4-5-24-25(14-20)28-19(6-8-26)16-27-24/h4-5,8,12-16,18,26,31H,3,6-7,9-11,17H2,1-2H3/b26-8+
InChIKeyMRBOGRHEJMLJCY-MWRNPHMMSA-N
XLogP4.41
TPSA85.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol?
The IUPAC name of 3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol (CID 138648346) is 3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol.
What is the SMILES notation for 3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol?
The canonical SMILES for 3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol is [H]/N=C/Cc1cnc2ccc(N(CCCN3CCC(C)C3)c3cc(O)cc(OC)c3)cc2n1.
What is the InChIKey of 3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol?
The InChIKey is MRBOGRHEJMLJCY-MWRNPHMMSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-18-7-11-29(17-18)9-3-10-30(21-12-22(31)15-23(13-21)32-2)20-4-5-24-25(14-20)28-19(6-8-26)16-27-24/h4-5,8,12-16,18,26,31H,3,6-7,9-11,17H2,1-2H3/b26-8+.
What are the key properties of 3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol?
3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol has a molecular weight of 433.56 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-iminoethyl)quinoxalin-6-yl]-[3-(3-methylpyrrolidin-1-yl)propyl]amino]-5-methoxyphenol is sourced from PubChem (CID 138648346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).