(15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

C26H18ClNO4 — CID 1008502

About (15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

(15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (PubChem CID 1008502) has the molecular formula C26H18ClNO4 and a molecular weight of 443.89 g/mol. Its IUPAC name is (15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.

Molecular Properties

• Compound Name: (15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
• PubChem CID: 1008502
• Molecular Formula: C26H18ClNO4
• Molecular Weight: 443.89 g/mol
• Exact Mass: 443.09
• IUPAC Name: (15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
• SMILES: Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)cc1Cl
• InChI: InChI=1S/C26H18ClNO4/c1-13-10-11-14(12-19(13)27)28-23(29)21-20-15-6-2-4-8-17(15)26(25(31)32,22(21)24(28)30)18-9-5-3-7-16(18)20/h2-12,20-22H,1H3,(H,31,32)/t20?,21-,22+,26?/m1/s1
• InChIKey: UJOJTQVCNZSCFM-YPHDTHBOSA-N
• XLogP: 4.28
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.89
LogP ≤ 5	4.28
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 (15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?

The IUPAC name of (15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (CID 1008502) is (15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.

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

The canonical SMILES for (15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)cc1Cl.

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

The InChIKey is UJOJTQVCNZSCFM-YPHDTHBOSA-N. The full InChI is InChI=1S/C26H18ClNO4/c1-13-10-11-14(12-19(13)27)28-23(29)21-20-15-6-2-4-8-17(15)26(25(31)32,22(21)24(28)30)18-9-5-3-7-16(18)20/h2-12,20-22H,1H3,(H,31,32)/t20?,21-,22+,26?/m1/s1.

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

(15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid has a molecular weight of 443.89 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19R)-17-(3-chloro-4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is sourced from PubChem (CID 1008502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).