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

C18H22N2O3 — CID 44663992

IUPAC6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
SMILESCN1CC[NH+](Cc2c([O-])ccc3c4c(c(=O)oc23)CCC4)CC1
InChIInChI=1S/C18H22N2O3/c1-19-7-9-20(10-8-19)11-15-16(21)6-5-13-12-3-2-4-14(12)18(22)23-17(13)15/h5-6,21H,2-4,7-11H2,1H3
InChIKeyHGBGITMGCCVXPV-UHFFFAOYSA-N
MW314.38 g/mol
LogP-0.31
Rot. Bonds2

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

6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate (PubChem CID 44663992) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate.

Molecular Properties

Compound Name6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
PubChem CID44663992
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
SMILESCN1CC[NH+](Cc2c([O-])ccc3c4c(c(=O)oc23)CCC4)CC1
InChIInChI=1S/C18H22N2O3/c1-19-7-9-20(10-8-19)11-15-16(21)6-5-13-12-3-2-4-14(12)18(22)23-17(13)15/h5-6,21H,2-4,7-11H2,1H3
InChIKeyHGBGITMGCCVXPV-UHFFFAOYSA-N
XLogP-0.31
TPSA60.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665923
6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665035
6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665979
3-(2-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 1399335
4-methyl-2-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666775
3-(3-methoxyphenoxy)-2-methyl-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 44666475
2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 1426460
(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium
CID 6984327
diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium
CID 6078864
(2Z)-2-[(4-methylphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 30337942
3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate
CID 121239502
8-[(4-ethylpiperazin-1-ium-1-yl)methyl]-4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-olate
CID 4872393

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
The IUPAC name of 6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate (CID 44663992) is 6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate.
What is the SMILES notation for 6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
The canonical SMILES for 6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate is CN1CC[NH+](Cc2c([O-])ccc3c4c(c(=O)oc23)CCC4)CC1.
What is the InChIKey of 6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
The InChIKey is HGBGITMGCCVXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-19-7-9-20(10-8-19)11-15-16(21)6-5-13-12-3-2-4-14(12)18(22)23-17(13)15/h5-6,21H,2-4,7-11H2,1H3.
What are the key properties of 6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate has a molecular weight of 314.38 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate is sourced from PubChem (CID 44663992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).