5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one

C22H27NO4 — CID 90677281

IUPAC5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
SMILESCCCc1cc(=O)oc2cc(N3CCC(O)CC3)c3c(c12)OC(C)(C)C=C3
InChIInChI=1S/C22H27NO4/c1-4-5-14-12-19(25)26-18-13-17(23-10-7-15(24)8-11-23)16-6-9-22(2,3)27-21(16)20(14)18/h6,9,12-13,15,24H,4-5,7-8,10-11H2,1-3H3
InChIKeyOPHHSLAQRQYDMB-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.89
Rot. Bonds3

About 5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one

5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one (PubChem CID 90677281) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one.

Molecular Properties

Compound Name5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
PubChem CID90677281
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
SMILESCCCc1cc(=O)oc2cc(N3CCC(O)CC3)c3c(c12)OC(C)(C)C=C3
InChIInChI=1S/C22H27NO4/c1-4-5-14-12-19(25)26-18-13-17(23-10-7-15(24)8-11-23)16-6-9-22(2,3)27-21(16)20(14)18/h6,9,12-13,15,24H,4-5,7-8,10-11H2,1-3H3
InChIKeyOPHHSLAQRQYDMB-UHFFFAOYSA-N
XLogP3.89
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?
The IUPAC name of 5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one (CID 90677281) is 5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one.
What is the SMILES notation for 5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?
The canonical SMILES for 5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one is CCCc1cc(=O)oc2cc(N3CCC(O)CC3)c3c(c12)OC(C)(C)C=C3.
What is the InChIKey of 5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?
The InChIKey is OPHHSLAQRQYDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-5-14-12-19(25)26-18-13-17(23-10-7-15(24)8-11-23)16-6-9-22(2,3)27-21(16)20(14)18/h6,9,12-13,15,24H,4-5,7-8,10-11H2,1-3H3.
What are the key properties of 5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one?
5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one has a molecular weight of 369.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one is sourced from PubChem (CID 90677281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).