N-(2,6-dimethylphenyl)-3-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide

C33H26N2O3 — CID 1278557

About N-(2,6-dimethylphenyl)-3-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide

N-(2,6-dimethylphenyl)-3-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide (PubChem CID 1278557) has the molecular formula C33H26N2O3 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-3-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide
• PubChem CID: 1278557
• Molecular Formula: C33H26N2O3
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.19
• IUPAC Name: N-(2,6-dimethylphenyl)-3-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide
• SMILES: Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1
• InChI: InChI=1S/C33H26N2O3/c1-18-9-7-10-19(2)30(18)34-31(36)20-11-8-12-21(17-20)35-32(37)28-26-22-13-3-4-14-23(22)27(29(28)33(35)38)25-16-6-5-15-24(25)26/h3-17,26-29H,1-2H3,(H,34,36)/t26?,27?,28-,29+
• InChIKey: VEGBQDIJOSNDLX-FZDFQQAASA-N
• XLogP: 5.95
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.95
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 N-(2,6-dimethylphenyl)-3-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide?

The IUPAC name of N-(2,6-dimethylphenyl)-3-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide (CID 1278557) is N-(2,6-dimethylphenyl)-3-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-3-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide is Cc1cccc(C)c1NC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1.

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

The InChIKey is VEGBQDIJOSNDLX-FZDFQQAASA-N. The full InChI is InChI=1S/C33H26N2O3/c1-18-9-7-10-19(2)30(18)34-31(36)20-11-8-12-21(17-20)35-32(37)28-26-22-13-3-4-14-23(22)27(29(28)33(35)38)25-16-6-5-15-24(25)26/h3-17,26-29H,1-2H3,(H,34,36)/t26?,27?,28-,29+.

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

N-(2,6-dimethylphenyl)-3-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide has a molecular weight of 498.58 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-3-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzamide is sourced from PubChem (CID 1278557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).