1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one

C19H19NO4 — CID 90469091

IUPAC1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one
SMILESCc1ccc2c(=O)c3c(O)c(CN4CCCC4)c(O)cc3oc2c1
InChIInChI=1S/C19H19NO4/c1-11-4-5-12-15(8-11)24-16-9-14(21)13(10-20-6-2-3-7-20)19(23)17(16)18(12)22/h4-5,8-9,21,23H,2-3,6-7,10H2,1H3
InChIKeyLDUXCEHCZDOGOD-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.26
Rot. Bonds2

About 1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one

1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one (PubChem CID 90469091) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one.

Molecular Properties

Compound Name1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one
PubChem CID90469091
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one
SMILESCc1ccc2c(=O)c3c(O)c(CN4CCCC4)c(O)cc3oc2c1
InChIInChI=1S/C19H19NO4/c1-11-4-5-12-15(8-11)24-16-9-14(21)13(10-20-6-2-3-7-20)19(23)17(16)18(12)22/h4-5,8-9,21,23H,2-3,6-7,10H2,1H3
InChIKeyLDUXCEHCZDOGOD-UHFFFAOYSA-N
XLogP3.26
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one?
The IUPAC name of 1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one (CID 90469091) is 1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one.
What is the SMILES notation for 1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one?
The canonical SMILES for 1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one is Cc1ccc2c(=O)c3c(O)c(CN4CCCC4)c(O)cc3oc2c1.
What is the InChIKey of 1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one?
The InChIKey is LDUXCEHCZDOGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-11-4-5-12-15(8-11)24-16-9-14(21)13(10-20-6-2-3-7-20)19(23)17(16)18(12)22/h4-5,8-9,21,23H,2-3,6-7,10H2,1H3.
What are the key properties of 1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one?
1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one has a molecular weight of 325.36 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-6-methyl-2-(pyrrolidin-1-ylmethyl)xanthen-9-one is sourced from PubChem (CID 90469091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).