3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one

C21H20N2O4 — CID 162661112

IUPAC3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one
SMILESO=c1[nH]c2cc(O)ccc2c2oc3ccc(O)c(CN4CCCCC4)c3c12
InChIInChI=1S/C21H20N2O4/c24-12-4-5-13-15(10-12)22-21(26)19-18-14(11-23-8-2-1-3-9-23)16(25)6-7-17(18)27-20(13)19/h4-7,10,24-25H,1-3,8-9,11H2,(H,22,26)
InChIKeyRHTLJTICPOXSEG-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.82
Rot. Bonds2

About 3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one

3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one (PubChem CID 162661112) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one.

Molecular Properties

Compound Name3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one
PubChem CID162661112
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one
SMILESO=c1[nH]c2cc(O)ccc2c2oc3ccc(O)c(CN4CCCCC4)c3c12
InChIInChI=1S/C21H20N2O4/c24-12-4-5-13-15(10-12)22-21(26)19-18-14(11-23-8-2-1-3-9-23)16(25)6-7-17(18)27-20(13)19/h4-7,10,24-25H,1-3,8-9,11H2,(H,22,26)
InChIKeyRHTLJTICPOXSEG-UHFFFAOYSA-N
XLogP3.82
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one?
The IUPAC name of 3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one (CID 162661112) is 3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one.
What is the SMILES notation for 3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one?
The canonical SMILES for 3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one is O=c1[nH]c2cc(O)ccc2c2oc3ccc(O)c(CN4CCCCC4)c3c12.
What is the InChIKey of 3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one?
The InChIKey is RHTLJTICPOXSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-12-4-5-13-15(10-12)22-21(26)19-18-14(11-23-8-2-1-3-9-23)16(25)6-7-17(18)27-20(13)19/h4-7,10,24-25H,1-3,8-9,11H2,(H,22,26).
What are the key properties of 3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one?
3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one has a molecular weight of 364.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydroxy-7-(piperidin-1-ylmethyl)-5H-[1]benzofuro[3,2-c]quinolin-6-one is sourced from PubChem (CID 162661112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).