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

C24H24N2O5 — CID 153429817

IUPAC4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CO)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C24H24N2O5/c1-15-10-20-23(28)19-7-6-17(30-18-5-4-16(14-27)25-13-18)12-21(19)31-24(20)22(11-15)29-9-8-26(2)3/h4-7,10-13,27H,8-9,14H2,1-3H3
InChIKeyUUJDHNHXJFFNDG-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.87
Rot. Bonds7

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

4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one (PubChem CID 153429817) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one
PubChem CID153429817
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CO)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C24H24N2O5/c1-15-10-20-23(28)19-7-6-17(30-18-5-4-16(14-27)25-13-18)12-21(19)31-24(20)22(11-15)29-9-8-26(2)3/h4-7,10-13,27H,8-9,14H2,1-3H3
InChIKeyUUJDHNHXJFFNDG-UHFFFAOYSA-N
XLogP3.87
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one (CID 153429817) is 4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one is Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CO)nc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The InChIKey is UUJDHNHXJFFNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-15-10-20-23(28)19-7-6-17(30-18-5-4-16(14-27)25-13-18)12-21(19)31-24(20)22(11-15)29-9-8-26(2)3/h4-7,10-13,27H,8-9,14H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one?
4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one has a molecular weight of 420.47 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-6-[[6-(hydroxymethyl)-3-pyridinyl]oxy]-2-methylxanthen-9-one is sourced from PubChem (CID 153429817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).