(15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C35H26ClN3O4 — CID 126040213

About (15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126040213) has the molecular formula C35H26ClN3O4 and a molecular weight of 588.06 g/mol. Its IUPAC name is (15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-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: (15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 126040213
• Molecular Formula: C35H26ClN3O4
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.16
• IUPAC Name: (15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N\N5C(=O)[C@@H]6[C@H](C5=O)[C@H]5C=C[C@H]6C5)(c5ccccc54)[C@H]3C2=O)cc1Cl
• InChI: InChI=1S/C35H26ClN3O4/c1-17-10-13-20(15-25(17)36)38-31(40)29-28-21-6-2-4-8-23(21)35(30(29)34(38)43,24-9-5-3-7-22(24)28)16-37-39-32(41)26-18-11-12-19(14-18)27(26)33(39)42/h2-13,15-16,18-19,26-30H,14H2,1H3/b37-16-/t18-,19-,26-,27+,28?,29+,30+,35?/m0/s1
• InChIKey: LRITXRWFOOSSET-CEKAQACASA-N
• XLogP: 4.99
• TPSA: 87.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-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 (15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126040213) is (15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-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 (15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-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 (15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N\N5C(=O)[C@@H]6[C@H](C5=O)[C@H]5C=C[C@H]6C5)(c5ccccc54)[C@H]3C2=O)cc1Cl.

What is the InChIKey of (15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-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 LRITXRWFOOSSET-CEKAQACASA-N. The full InChI is InChI=1S/C35H26ClN3O4/c1-17-10-13-20(15-25(17)36)38-31(40)29-28-21-6-2-4-8-23(21)35(30(29)34(38)43,24-9-5-3-7-22(24)28)16-37-39-32(41)26-18-11-12-19(14-18)27(26)33(39)42/h2-13,15-16,18-19,26-30H,14H2,1H3/b37-16-/t18-,19-,26-,27+,28?,29+,30+,35?/m0/s1.

What are the key properties of (15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-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 588.06 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19R)-17-(3-chloro-4-methylphenyl)-1-[(Z)-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-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 126040213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).