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

C32H32N2O5 — CID 153429811

IUPAC4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCc5ccc(CO)cc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C32H32N2O5/c1-21-16-28-31(36)27-13-12-25(18-29(27)39-32(28)30(17-21)37-15-14-34(2)3)38-26-11-10-24(33-19-26)9-8-22-4-6-23(20-35)7-5-22/h4-7,10-13,16-19,35H,8-9,14-15,20H2,1-3H3
InChIKeyNUYSJLPKHJSFGX-UHFFFAOYSA-N
MW524.62 g/mol
LogP5.66
Rot. Bonds10

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

4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one (PubChem CID 153429811) has the molecular formula C32H32N2O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one
PubChem CID153429811
Molecular FormulaC32H32N2O5
Molecular Weight524.62 g/mol
Exact Mass524.23
IUPAC Name4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCc5ccc(CO)cc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C32H32N2O5/c1-21-16-28-31(36)27-13-12-25(18-29(27)39-32(28)30(17-21)37-15-14-34(2)3)38-26-11-10-24(33-19-26)9-8-22-4-6-23(20-35)7-5-22/h4-7,10-13,16-19,35H,8-9,14-15,20H2,1-3H3
InChIKeyNUYSJLPKHJSFGX-UHFFFAOYSA-N
XLogP5.66
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.66
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-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one (CID 153429811) is 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one is Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCc5ccc(CO)cc5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
The InChIKey is NUYSJLPKHJSFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O5/c1-21-16-28-31(36)27-13-12-25(18-29(27)39-32(28)30(17-21)37-15-14-34(2)3)38-26-11-10-24(33-19-26)9-8-22-4-6-23(20-35)7-5-22/h4-7,10-13,16-19,35H,8-9,14-15,20H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one?
4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one has a molecular weight of 524.62 g/mol, XLogP of 5.66, 10 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-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one is sourced from PubChem (CID 153429811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).