3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid

C26H19NO4 — CID 1325564

About 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid

3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid (PubChem CID 1325564) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
• PubChem CID: 1325564
• Molecular Formula: C26H19NO4
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.13
• IUPAC Name: 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
• SMILES: CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]12
• InChI: InChI=1S/C26H19NO4/c1-26-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)26)21-22(26)24(29)27(23(21)28)15-8-6-7-14(13-15)25(30)31/h2-13,20-22H,1H3,(H,30,31)/t20?,21-,22+,26?/m1/s1
• InChIKey: ALOBHKZKIFYQSA-YPHDTHBOSA-N
• XLogP: 3.96
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid?

The IUPAC name of 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid (CID 1325564) is 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid.

What is the SMILES notation for 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid?

The canonical SMILES for 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid is CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]12.

What is the InChIKey of 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid?

The InChIKey is ALOBHKZKIFYQSA-YPHDTHBOSA-N. The full InChI is InChI=1S/C26H19NO4/c1-26-18-11-4-2-9-16(18)20(17-10-3-5-12-19(17)26)21-22(26)24(29)27(23(21)28)15-8-6-7-14(13-15)25(30)31/h2-13,20-22H,1H3,(H,30,31)/t20?,21-,22+,26?/m1/s1.

What are the key properties of 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid?

3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid has a molecular weight of 409.44 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid is sourced from PubChem (CID 1325564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).