6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one

C25H26N2O6 — CID 153429810

IUPAC6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4cnc(CO)c(CO)c4)ccc3c(=O)c2c1
InChIInChI=1S/C25H26N2O6/c1-15-8-20-24(30)19-5-4-17(32-18-10-16(13-28)21(14-29)26-12-18)11-22(19)33-25(20)23(9-15)31-7-6-27(2)3/h4-5,8-12,28-29H,6-7,13-14H2,1-3H3
InChIKeyLDEIHKZQUBOTLB-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.37
Rot. Bonds8

About 6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one

6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one (PubChem CID 153429810) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is 6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one.

Molecular Properties

Compound Name6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one
PubChem CID153429810
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4cnc(CO)c(CO)c4)ccc3c(=O)c2c1
InChIInChI=1S/C25H26N2O6/c1-15-8-20-24(30)19-5-4-17(32-18-10-16(13-28)21(14-29)26-12-18)11-22(19)33-25(20)23(9-15)31-7-6-27(2)3/h4-5,8-12,28-29H,6-7,13-14H2,1-3H3
InChIKeyLDEIHKZQUBOTLB-UHFFFAOYSA-N
XLogP3.37
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one?
The IUPAC name of 6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one (CID 153429810) is 6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one.
What is the SMILES notation for 6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one?
The canonical SMILES for 6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one is Cc1cc(OCCN(C)C)c2oc3cc(Oc4cnc(CO)c(CO)c4)ccc3c(=O)c2c1.
What is the InChIKey of 6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one?
The InChIKey is LDEIHKZQUBOTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-15-8-20-24(30)19-5-4-17(32-18-10-16(13-28)21(14-29)26-12-18)11-22(19)33-25(20)23(9-15)31-7-6-27(2)3/h4-5,8-12,28-29H,6-7,13-14H2,1-3H3.
What are the key properties of 6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one?
6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one has a molecular weight of 450.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5,6-bis(hydroxymethyl)-3-pyridinyl]oxy]-4-[2-(dimethylamino)ethoxy]-2-methylxanthen-9-one is sourced from PubChem (CID 153429810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).