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'}

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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).