(15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C25H18INO3 — CID 1251001

About (15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 1251001) has the molecular formula C25H18INO3 and a molecular weight of 507.33 g/mol. Its IUPAC name is (15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 1251001
• Molecular Formula: C25H18INO3
• Molecular Weight: 507.33 g/mol
• Exact Mass: 507.03
• IUPAC Name: (15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(I)cc1)C1c3ccccc3C2(CO)c2ccccc21
• InChI: InChI=1S/C25H18INO3/c26-14-9-11-15(12-10-14)27-23(29)21-20-16-5-1-3-7-18(16)25(13-28,22(21)24(27)30)19-8-4-2-6-17(19)20/h1-12,20-22,28H,13H2/t20?,21-,22-,25?/m0/s1
• InChIKey: CNBICHFMGARDMR-NFJKTXFASA-N
• XLogP: 3.83
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.33
LogP ≤ 5	3.83
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 (15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 1251001) is (15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(I)cc1)C1c3ccccc3C2(CO)c2ccccc21.

What is the InChIKey of (15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is CNBICHFMGARDMR-NFJKTXFASA-N. The full InChI is InChI=1S/C25H18INO3/c26-14-9-11-15(12-10-14)27-23(29)21-20-16-5-1-3-7-18(16)25(13-28,22(21)24(27)30)19-8-4-2-6-17(19)20/h1-12,20-22,28H,13H2/t20?,21-,22-,25?/m0/s1.

What are the key properties of (15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 507.33 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 1251001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).