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

C28H23NO5 — CID 2177199

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

(15R,19S)-16,18-dioxo-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (PubChem CID 2177199) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is (15R,19S)-16,18-dioxo-17-(2-propoxyphenyl)-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,19S)-16,18-dioxo-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
• PubChem CID: 2177199
• Molecular Formula: C28H23NO5
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.16
• IUPAC Name: (15R,19S)-16,18-dioxo-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
• SMILES: CCCOc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C(=O)O)c2ccccc21
• InChI: InChI=1S/C28H23NO5/c1-2-15-34-21-14-8-7-13-20(21)29-25(30)23-22-16-9-3-5-11-18(16)28(27(32)33,24(23)26(29)31)19-12-6-4-10-17(19)22/h3-14,22-24H,2,15H2,1H3,(H,32,33)/t22?,23-,24-,28?/m0/s1
• InChIKey: OUSABRFGFHEAIV-BAWWGMJKSA-N
• XLogP: 4.11
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15R,19S)-16,18-dioxo-17-(2-propoxyphenyl)-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,19S)-16,18-dioxo-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (CID 2177199) is (15R,19S)-16,18-dioxo-17-(2-propoxyphenyl)-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,19S)-16,18-dioxo-17-(2-propoxyphenyl)-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,19S)-16,18-dioxo-17-(2-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is CCCOc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C(=O)O)c2ccccc21.

What is the InChIKey of (15R,19S)-16,18-dioxo-17-(2-propoxyphenyl)-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 OUSABRFGFHEAIV-BAWWGMJKSA-N. The full InChI is InChI=1S/C28H23NO5/c1-2-15-34-21-14-8-7-13-20(21)29-25(30)23-22-16-9-3-5-11-18(16)28(27(32)33,24(23)26(29)31)19-12-6-4-10-17(19)22/h3-14,22-24H,2,15H2,1H3,(H,32,33)/t22?,23-,24-,28?/m0/s1.

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

(15R,19S)-16,18-dioxo-17-(2-propoxyphenyl)-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 453.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19S)-16,18-dioxo-17-(2-propoxyphenyl)-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 2177199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).