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

C30H29N3O6 — CID 153429828

IUPAC4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(OCc5ccc(CO)nc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C30H29N3O6/c1-19-12-25-29(35)24-8-6-22(14-26(24)39-30(25)27(13-19)36-11-10-33(2)3)38-23-7-9-28(32-16-23)37-18-20-4-5-21(17-34)31-15-20/h4-9,12-16,34H,10-11,17-18H2,1-3H3
InChIKeyYWCNYALFQBRNSV-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.85
Rot. Bonds10

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

4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one (PubChem CID 153429828) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one
PubChem CID153429828
Molecular FormulaC30H29N3O6
Molecular Weight527.58 g/mol
Exact Mass527.21
IUPAC Name4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(OCc5ccc(CO)nc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C30H29N3O6/c1-19-12-25-29(35)24-8-6-22(14-26(24)39-30(25)27(13-19)36-11-10-33(2)3)38-23-7-9-28(32-16-23)37-18-20-4-5-21(17-34)31-15-20/h4-9,12-16,34H,10-11,17-18H2,1-3H3
InChIKeyYWCNYALFQBRNSV-UHFFFAOYSA-N
XLogP4.85
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-pyridin-4-yl-2,3-dihydrochromen-4-one
CID 168271593
[7-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-4-yl]-[3-methyl-4-[2-(8H-1,7-naphthyridin-7-yl)ethoxy]phenyl]methanone
CID 168292784
Dauriporphine
CID 137399
2,3-Dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one
CID 24747810
(E)-1-[2-hydroxy-4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one
CID 44578546
(E)-1-[4-ethoxy-2-hydroxy-5-(morpholin-4-ylmethyl)phenyl]-3-pyridin-2-ylprop-2-en-1-one
CID 44578596
5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidyl]-2-(4-pyridyl)chromen-4-one
CID 49770995
5,7-dimethoxy-3-[3-[2-[(1E,4E)-3-oxo-5-pyridin-2-ylpenta-1,4-dienyl]phenoxy]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 145979255
8-methyl-2-morpholino-7-(pyridin-3-ylmethoxy)-4H-chromen-4-one
CID 15650862
1-{2-[(6,7-Dimethoxy-4-quinolyl)oxy]-4-methoxyphenyl}-1-propanone
CID 24879147
{2-[(6,7-Dimethoxy-4-quinolyl)oxy]-4-methoxyphenyl}-(phenyl)methanone
CID 24879211
1-[2-[(6,7-Dimethoxy-4-quinolinyl)oxy]-4-methoxyphenyl]ethanone
CID 24879272

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one (CID 153429828) is 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one is Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(OCc5ccc(CO)nc5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The InChIKey is YWCNYALFQBRNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-19-12-25-29(35)24-8-6-22(14-26(24)39-30(25)27(13-19)36-11-10-33(2)3)38-23-7-9-28(32-16-23)37-18-20-4-5-21(17-34)31-15-20/h4-9,12-16,34H,10-11,17-18H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one has a molecular weight of 527.58 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-6-[[6-[[6-(hydroxymethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]-2-methylxanthen-9-one is sourced from PubChem (CID 153429828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).