methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate

C26H19NO4 — CID 2831566

IUPACmethyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C26H19NO4/c1-31-26(30)18-12-6-7-13-19(18)27-24(28)22-20-14-8-2-3-9-15(14)21(23(22)25(27)29)17-11-5-4-10-16(17)20/h2-13,20-23H,1H3
InChIKeyQOQWOEKMXOENCO-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.87
Rot. Bonds2

About methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate

methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate (PubChem CID 2831566) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
PubChem CID2831566
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Namemethyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C26H19NO4/c1-31-26(30)18-12-6-7-13-19(18)27-24(28)22-20-14-8-2-3-9-15(14)21(23(22)25(27)29)17-11-5-4-10-16(17)20/h2-13,20-23H,1H3
InChIKeyQOQWOEKMXOENCO-UHFFFAOYSA-N
XLogP3.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?
The IUPAC name of methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate (CID 2831566) is methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate.
What is the SMILES notation for methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?
The canonical SMILES for methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate is COC(=O)c1ccccc1N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.
What is the InChIKey of methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?
The InChIKey is QOQWOEKMXOENCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4/c1-31-26(30)18-12-6-7-13-19(18)27-24(28)22-20-14-8-2-3-9-15(14)21(23(22)25(27)29)17-11-5-4-10-16(17)20/h2-13,20-23H,1H3.
What are the key properties of methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate?
methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate has a molecular weight of 409.44 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate is sourced from PubChem (CID 2831566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).