3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol

C23H27N5O4 — CID 102332635

IUPAC3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2ccc3nc(N4CCOCC4)c(N4CCOCC4)nc3c2)c1O
InChIInChI=1S/C23H27N5O4/c29-20-3-1-2-16(21(20)30)15-24-17-4-5-18-19(14-17)26-23(28-8-12-32-13-9-28)22(25-18)27-6-10-31-11-7-27/h1-5,14,24,29-30H,6-13,15H2
InChIKeyLKJIYYHYIJIFLM-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.33
Rot. Bonds5

About 3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol

3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol (PubChem CID 102332635) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol
PubChem CID102332635
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2ccc3nc(N4CCOCC4)c(N4CCOCC4)nc3c2)c1O
InChIInChI=1S/C23H27N5O4/c29-20-3-1-2-16(21(20)30)15-24-17-4-5-18-19(14-17)26-23(28-8-12-32-13-9-28)22(25-18)27-6-10-31-11-7-27/h1-5,14,24,29-30H,6-13,15H2
InChIKeyLKJIYYHYIJIFLM-UHFFFAOYSA-N
XLogP2.33
TPSA103.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol
CID 61320305
3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol
CID 61319273
3-chloro-N-[(2-chlorophenyl)methyl]-4-morpholin-4-ylaniline
CID 18778325
4-morpholin-4-yl-N-(pyrimidin-2-ylmethyl)aniline
CID 63180269
2,3-bis[3-[(2-hydroxyphenyl)methylamino]phenyl]quinoxalin-6-ol
CID 141412430
3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61319500
methyl 2-morpholin-4-yl-5-(naphthalen-1-ylmethylamino)benzoate
CID 2035033
[2-[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]-2-oxoethyl] dodecanoate
CID 15838542
N-[(2,6-dimethylphenyl)methyl]-4-morpholin-4-yl-2-pyrazol-1-ylquinazolin-6-amine
CID 174691302
2-fluoro-6-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]phenol
CID 115951019
3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol
CID 61319717
3-[[4-(trifluoromethoxy)anilino]methyl]benzene-1,2-diol
CID 61318857

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol (CID 102332635) is 3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol is Oc1cccc(CNc2ccc3nc(N4CCOCC4)c(N4CCOCC4)nc3c2)c1O.
What is the InChIKey of 3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol?
The InChIKey is LKJIYYHYIJIFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c29-20-3-1-2-16(21(20)30)15-24-17-4-5-18-19(14-17)26-23(28-8-12-32-13-9-28)22(25-18)27-6-10-31-11-7-27/h1-5,14,24,29-30H,6-13,15H2.
What are the key properties of 3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol?
3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol has a molecular weight of 437.50 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,3-dimorpholin-4-ylquinoxalin-6-yl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 102332635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).