4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one

C30H33N3O5 — CID 139462506

IUPAC4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCC(=O)N5CCCC5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C30H33N3O5/c1-20-16-25-29(35)24-10-9-22(18-26(24)38-30(25)27(17-20)36-15-14-32(2)3)37-23-8-6-21(31-19-23)7-11-28(34)33-12-4-5-13-33/h6,8-10,16-19H,4-5,7,11-15H2,1-3H3
InChIKeyJKYIPVBUQVHVTM-UHFFFAOYSA-N
MW515.61 g/mol
LogP4.94
Rot. Bonds9

About 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one

4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one (PubChem CID 139462506) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one
PubChem CID139462506
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCC(=O)N5CCCC5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C30H33N3O5/c1-20-16-25-29(35)24-10-9-22(18-26(24)38-30(25)27(17-20)36-15-14-32(2)3)37-23-8-6-21(31-19-23)7-11-28(34)33-12-4-5-13-33/h6,8-10,16-19H,4-5,7,11-15H2,1-3H3
InChIKeyJKYIPVBUQVHVTM-UHFFFAOYSA-N
XLogP4.94
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.94
H-Bond Donors ≤ 50
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]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one (CID 139462506) is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one is Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCC(=O)N5CCCC5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one?
The InChIKey is JKYIPVBUQVHVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-20-16-25-29(35)24-10-9-22(18-26(24)38-30(25)27(17-20)36-15-14-32(2)3)37-23-8-6-21(31-19-23)7-11-28(34)33-12-4-5-13-33/h6,8-10,16-19H,4-5,7,11-15H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one?
4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one has a molecular weight of 515.61 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-pyridinyl]oxy]xanthen-9-one is sourced from PubChem (CID 139462506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).