8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one

C22H21NO4 — CID 155558033

IUPAC8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one
SMILESCC1CCCN(Cc2c(O)ccc3oc4c5ccccc5oc(=O)c4c23)C1
InChIInChI=1S/C22H21NO4/c1-13-5-4-10-23(11-13)12-15-16(24)8-9-18-19(15)20-21(26-18)14-6-2-3-7-17(14)27-22(20)25/h2-3,6-9,13,24H,4-5,10-12H2,1H3
InChIKeyXYSWUWMAPXGESX-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.63
Rot. Bonds2

About 8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one

8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one (PubChem CID 155558033) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one.

Molecular Properties

Compound Name8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one
PubChem CID155558033
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one
SMILESCC1CCCN(Cc2c(O)ccc3oc4c5ccccc5oc(=O)c4c23)C1
InChIInChI=1S/C22H21NO4/c1-13-5-4-10-23(11-13)12-15-16(24)8-9-18-19(15)20-21(26-18)14-6-2-3-7-17(14)27-22(20)25/h2-3,6-9,13,24H,4-5,10-12H2,1H3
InChIKeyXYSWUWMAPXGESX-UHFFFAOYSA-N
XLogP4.63
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one?
The IUPAC name of 8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one (CID 155558033) is 8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one.
What is the SMILES notation for 8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one?
The canonical SMILES for 8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one is CC1CCCN(Cc2c(O)ccc3oc4c5ccccc5oc(=O)c4c23)C1.
What is the InChIKey of 8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one?
The InChIKey is XYSWUWMAPXGESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-13-5-4-10-23(11-13)12-15-16(24)8-9-18-19(15)20-21(26-18)14-6-2-3-7-17(14)27-22(20)25/h2-3,6-9,13,24H,4-5,10-12H2,1H3.
What are the key properties of 8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one?
8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one has a molecular weight of 363.41 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-7-[(3-methylpiperidin-1-yl)methyl]-[1]benzofuro[3,2-c]chromen-6-one is sourced from PubChem (CID 155558033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).