5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C21H21N2O2+ — CID 87648971

IUPAC5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESC[n+]1ccc(-c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1
InChIInChI=1S/C21H21N2O2/c1-22-10-6-14(7-11-22)18-13-16-12-15-4-2-8-23-9-3-5-17(19(15)23)20(16)25-21(18)24/h6-7,10-13H,2-5,8-9H2,1H3/q+1
InChIKeyRDZIPAHQARXLKH-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.98
Rot. Bonds1

About 5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 87648971) has the molecular formula C21H21N2O2+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID87648971
Molecular FormulaC21H21N2O2+
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESC[n+]1ccc(-c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1
InChIInChI=1S/C21H21N2O2/c1-22-10-6-14(7-11-22)18-13-16-12-15-4-2-8-23-9-3-5-17(19(15)23)20(16)25-21(18)24/h6-7,10-13H,2-5,8-9H2,1H3/q+1
InChIKeyRDZIPAHQARXLKH-UHFFFAOYSA-N
XLogP2.98
TPSA37.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 87648971) is 5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is C[n+]1ccc(-c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)cc1.
What is the InChIKey of 5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is RDZIPAHQARXLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O2/c1-22-10-6-14(7-11-22)18-13-16-12-15-4-2-8-23-9-3-5-17(19(15)23)20(16)25-21(18)24/h6-7,10-13H,2-5,8-9H2,1H3/q+1.
What are the key properties of 5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 333.41 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyridin-1-ium-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 87648971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).