8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide

C18H23N2O4+ — CID 2359884

IUPAC8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)N(C)C3CC[NH+](C)CC3)c(=O)oc12
InChIInChI=1S/C18H22N2O4/c1-19-9-7-13(8-10-19)20(2)17(21)14-11-12-5-4-6-15(23-3)16(12)24-18(14)22/h4-6,11,13H,7-10H2,1-3H3/p+1
InChIKeyGHHDWSVHMKQTDH-UHFFFAOYSA-O
MW331.39 g/mol
LogP0.55
Rot. Bonds3

About 8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide

8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide (PubChem CID 2359884) has the molecular formula C18H23N2O4+ and a molecular weight of 331.39 g/mol. Its IUPAC name is 8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide
PubChem CID2359884
Molecular FormulaC18H23N2O4+
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)N(C)C3CC[NH+](C)CC3)c(=O)oc12
InChIInChI=1S/C18H22N2O4/c1-19-9-7-13(8-10-19)20(2)17(21)14-11-12-5-4-6-15(23-3)16(12)24-18(14)22/h4-6,11,13H,7-10H2,1-3H3/p+1
InChIKeyGHHDWSVHMKQTDH-UHFFFAOYSA-O
XLogP0.55
TPSA64.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of 8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide (CID 2359884) is 8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for 8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for 8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)N(C)C3CC[NH+](C)CC3)c(=O)oc12.
What is the InChIKey of 8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide?
The InChIKey is GHHDWSVHMKQTDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O4/c1-19-9-7-13(8-10-19)20(2)17(21)14-11-12-5-4-6-15(23-3)16(12)24-18(14)22/h4-6,11,13H,7-10H2,1-3H3/p+1.
What are the key properties of 8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide?
8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2359884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).