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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Related Compounds

N-(3,5-dimethoxyphenyl)-3-(1-imino-3-methyliminopropan-2-yl)-N-[3-[3-(2-methylmorpholin-4-yl)pyrrolidin-1-yl]propyl]quinoxalin-6-amine
CID 123252418
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine
CID 89447143
N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[(Z)-3-(dimethylamino)prop-2-enyl]quinoxalin-6-amine
CID 146244316
N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-(2-morpholin-4-ylethyl)quinoxalin-6-amine
CID 71526005
N-(3,5-dimethoxyphenyl)-N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 89447288
N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644007
N-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;hydrochloride
CID 134152555
1-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-3-methoxypropan-2-ol;4-[(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)methyl]piperidin-4-ol;N-(3,5-dimethoxyphenyl)-N-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 158560067
N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine
CID 123841620
N'-(3,5-dimethoxyphenyl)-N'-[3-[[methyl-(4-methylpiperazin-1-yl)amino]methyl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
CID 146244325
cyclopropyl-[4-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]piperazin-1-yl]methanone;N-(3,5-dimethoxyphenyl)-N-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;[3-methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenyl]methanol
CID 164955756
N-butyl-N-(2,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;2-[4-[7-(N-butyl-3-fluoro-5-methoxyanilino)quinoxalin-2-yl]pyrazol-1-yl]ethanol;(2R)-1-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]pyrrolidine-2-carboxylic acid;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[2-(3-methylpyrrolidin-1-yl)ethyl]quinoxalin-6-amine;sulfane
CID 159373729

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).