2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol

C20H26N2O6 — CID 57098465

IUPAC2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol
SMILESCOc1ccc(O)c(CN2CCCN(Cc3c(O)ccc(OC)c3O)C2)c1O
InChIInChI=1S/C20H26N2O6/c1-27-17-6-4-15(23)13(19(17)25)10-21-8-3-9-22(12-21)11-14-16(24)5-7-18(28-2)20(14)26/h4-7,23-26H,3,8-12H2,1-2H3
InChIKeyYWBUHJZHOGWCGW-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.19
Rot. Bonds6

About 2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol

2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol (PubChem CID 57098465) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol.

Molecular Properties

Compound Name2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol
PubChem CID57098465
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol
SMILESCOc1ccc(O)c(CN2CCCN(Cc3c(O)ccc(OC)c3O)C2)c1O
InChIInChI=1S/C20H26N2O6/c1-27-17-6-4-15(23)13(19(17)25)10-21-8-3-9-22(12-21)11-14-16(24)5-7-18(28-2)20(14)26/h4-7,23-26H,3,8-12H2,1-2H3
InChIKeyYWBUHJZHOGWCGW-UHFFFAOYSA-N
XLogP2.19
TPSA105.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol?
The IUPAC name of 2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol (CID 57098465) is 2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol.
What is the SMILES notation for 2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol?
The canonical SMILES for 2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol is COc1ccc(O)c(CN2CCCN(Cc3c(O)ccc(OC)c3O)C2)c1O.
What is the InChIKey of 2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol?
The InChIKey is YWBUHJZHOGWCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-27-17-6-4-15(23)13(19(17)25)10-21-8-3-9-22(12-21)11-14-16(24)5-7-18(28-2)20(14)26/h4-7,23-26H,3,8-12H2,1-2H3.
What are the key properties of 2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol?
2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol has a molecular weight of 390.44 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol is sourced from PubChem (CID 57098465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).