1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one

C22H27NO6 — CID 73352483

IUPAC1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one
SMILESCCCCCNCC(O)COc1cc(O)c2c(=O)c3cccc(OC)c3oc2c1
InChIInChI=1S/C22H27NO6/c1-3-4-5-9-23-12-14(24)13-28-15-10-17(25)20-19(11-15)29-22-16(21(20)26)7-6-8-18(22)27-2/h6-8,10-11,14,23-25H,3-5,9,12-13H2,1-2H3
InChIKeyAALBFEXMHQNKIV-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.18
Rot. Bonds10

About 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one

1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one (PubChem CID 73352483) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one.

Molecular Properties

Compound Name1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one
PubChem CID73352483
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one
SMILESCCCCCNCC(O)COc1cc(O)c2c(=O)c3cccc(OC)c3oc2c1
InChIInChI=1S/C22H27NO6/c1-3-4-5-9-23-12-14(24)13-28-15-10-17(25)20-19(11-15)29-22-16(21(20)26)7-6-8-18(22)27-2/h6-8,10-11,14,23-25H,3-5,9,12-13H2,1-2H3
InChIKeyAALBFEXMHQNKIV-UHFFFAOYSA-N
XLogP3.18
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one?
The IUPAC name of 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one (CID 73352483) is 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one.
What is the SMILES notation for 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one?
The canonical SMILES for 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one is CCCCCNCC(O)COc1cc(O)c2c(=O)c3cccc(OC)c3oc2c1.
What is the InChIKey of 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one?
The InChIKey is AALBFEXMHQNKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-3-4-5-9-23-12-14(24)13-28-15-10-17(25)20-19(11-15)29-22-16(21(20)26)7-6-8-18(22)27-2/h6-8,10-11,14,23-25H,3-5,9,12-13H2,1-2H3.
What are the key properties of 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one?
1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one has a molecular weight of 401.46 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one is sourced from PubChem (CID 73352483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).