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)-N-(4-iodophenyl)-4-methylpentanamide

C30H27IN2O3 — CID 3826712

About 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)-N-(4-iodophenyl)-4-methylpentanamide

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)-N-(4-iodophenyl)-4-methylpentanamide (PubChem CID 3826712) has the molecular formula C30H27IN2O3 and a molecular weight of 590.46 g/mol. Its IUPAC name is 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)-N-(4-iodophenyl)-4-methylpentanamide.

Molecular Properties

• Compound Name: 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)-N-(4-iodophenyl)-4-methylpentanamide
• PubChem CID: 3826712
• Molecular Formula: C30H27IN2O3
• Molecular Weight: 590.46 g/mol
• Exact Mass: 590.11
• IUPAC Name: 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)-N-(4-iodophenyl)-4-methylpentanamide
• SMILES: CC(C)CC(C(=O)Nc1ccc(I)cc1)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
• InChI: InChI=1S/C30H27IN2O3/c1-16(2)15-23(28(34)32-18-13-11-17(31)12-14-18)33-29(35)26-24-19-7-3-4-8-20(19)25(27(26)30(33)36)22-10-6-5-9-21(22)24/h3-14,16,23-27H,15H2,1-2H3,(H,32,34)
• InChIKey: PSFZGMQMGQVROR-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.46
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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)-N-(4-iodophenyl)-4-methylpentanamide?

The IUPAC name of 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)-N-(4-iodophenyl)-4-methylpentanamide (CID 3826712) is 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)-N-(4-iodophenyl)-4-methylpentanamide.

What is the SMILES notation for 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)-N-(4-iodophenyl)-4-methylpentanamide?

The canonical SMILES for 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)-N-(4-iodophenyl)-4-methylpentanamide is CC(C)CC(C(=O)Nc1ccc(I)cc1)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.

What is the InChIKey of 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)-N-(4-iodophenyl)-4-methylpentanamide?

The InChIKey is PSFZGMQMGQVROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27IN2O3/c1-16(2)15-23(28(34)32-18-13-11-17(31)12-14-18)33-29(35)26-24-19-7-3-4-8-20(19)25(27(26)30(33)36)22-10-6-5-9-21(22)24/h3-14,16,23-27H,15H2,1-2H3,(H,32,34).

What are the key properties of 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)-N-(4-iodophenyl)-4-methylpentanamide?

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)-N-(4-iodophenyl)-4-methylpentanamide has a molecular weight of 590.46 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-N-(4-iodophenyl)-4-methylpentanamide is sourced from PubChem (CID 3826712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).