6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate

C20H25NO3 — CID 44665035

IUPAC6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
SMILESCCC1CCCC[NH+]1Cc1c([O-])ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C20H25NO3/c1-2-13-6-3-4-11-21(13)12-17-18(22)10-9-15-14-7-5-8-16(14)20(23)24-19(15)17/h9-10,13,22H,2-8,11-12H2,1H3
InChIKeyPMEIWKNMSSSUFB-UHFFFAOYSA-N
MW327.42 g/mol
LogP1.70
Rot. Bonds3

About 6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate

6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate (PubChem CID 44665035) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate.

Molecular Properties

Compound Name6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
PubChem CID44665035
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
SMILESCCC1CCCC[NH+]1Cc1c([O-])ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C20H25NO3/c1-2-13-6-3-4-11-21(13)12-17-18(22)10-9-15-14-7-5-8-16(14)20(23)24-19(15)17/h9-10,13,22H,2-8,11-12H2,1H3
InChIKeyPMEIWKNMSSSUFB-UHFFFAOYSA-N
XLogP1.70
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
The IUPAC name of 6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate (CID 44665035) is 6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate.
What is the SMILES notation for 6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
The canonical SMILES for 6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate is CCC1CCCC[NH+]1Cc1c([O-])ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of 6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
The InChIKey is PMEIWKNMSSSUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-2-13-6-3-4-11-21(13)12-17-18(22)10-9-15-14-7-5-8-16(14)20(23)24-19(15)17/h9-10,13,22H,2-8,11-12H2,1H3.
What are the key properties of 6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate has a molecular weight of 327.42 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate is sourced from PubChem (CID 44665035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).