(15R,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C36H29N3O5 — CID 126223520

About (15R,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126223520) has the molecular formula C36H29N3O5 and a molecular weight of 583.64 g/mol. Its IUPAC name is (15R,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-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,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 126223520
• Molecular Formula: C36H29N3O5
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.21
• IUPAC Name: (15R,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: COc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N\N4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@H]5CC4)(c4ccccc43)[C@@H]2C1=O
• InChI: InChI=1S/C36H29N3O5/c1-44-26-13-7-6-12-25(26)38-32(40)30-29-21-8-2-4-10-23(21)36(31(30)35(38)43,24-11-5-3-9-22(24)29)18-37-39-33(41)27-19-14-15-20(17-16-19)28(27)34(39)42/h2-15,18-20,27-31H,16-17H2,1H3/b37-18-/t19-,20-,27-,28+,29?,30+,31-,36?/m0/s1
• InChIKey: BIHDWFJPPKPJJF-QAVDXPRYSA-N
• XLogP: 4.43
• TPSA: 96.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-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,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126223520) is (15R,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-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,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-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,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N\N4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@H]5CC4)(c4ccccc43)[C@@H]2C1=O.

What is the InChIKey of (15R,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-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 BIHDWFJPPKPJJF-QAVDXPRYSA-N. The full InChI is InChI=1S/C36H29N3O5/c1-44-26-13-7-6-12-25(26)38-32(40)30-29-21-8-2-4-10-23(21)36(31(30)35(38)43,24-11-5-3-9-22(24)29)18-37-39-33(41)27-19-14-15-20(17-16-19)28(27)34(39)42/h2-15,18-20,27-31H,16-17H2,1H3/b37-18-/t19-,20-,27-,28+,29?,30+,31-,36?/m0/s1.

What are the key properties of (15R,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15R,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-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 583.64 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (15R,19R)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]iminomethyl]-17-(2-methoxyphenyl)-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 126223520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).