2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide

C35H27Cl2N3O4 — CID 126049247

About 2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide

2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide (PubChem CID 126049247) has the molecular formula C35H27Cl2N3O4 and a molecular weight of 624.52 g/mol. Its IUPAC name is 2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide
• PubChem CID: 126049247
• Molecular Formula: C35H27Cl2N3O4
• Molecular Weight: 624.52 g/mol
• Exact Mass: 623.14
• IUPAC Name: 2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide
• SMILES: CCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N\NC(=O)c5ccc(Cl)cc5Cl)(c5ccccc54)[C@H]3C2=O)cc1
• InChI: InChI=1S/C35H27Cl2N3O4/c1-2-17-44-22-14-12-21(13-15-22)40-33(42)30-29-23-7-3-5-9-26(23)35(31(30)34(40)43,27-10-6-4-8-24(27)29)19-38-39-32(41)25-16-11-20(36)18-28(25)37/h3-16,18-19,29-31H,2,17H2,1H3,(H,39,41)/b38-19-/t29?,30-,31+,35?/m0/s1
• InChIKey: XWIAXIWXLXEYAN-NHTKMARDSA-N
• XLogP: 6.75
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.52
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The IUPAC name of 2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide (CID 126049247) is 2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide is CCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(/C=N\NC(=O)c5ccc(Cl)cc5Cl)(c5ccccc54)[C@H]3C2=O)cc1.

What is the InChIKey of 2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The InChIKey is XWIAXIWXLXEYAN-NHTKMARDSA-N. The full InChI is InChI=1S/C35H27Cl2N3O4/c1-2-17-44-22-14-12-21(13-15-22)40-33(42)30-29-23-7-3-5-9-26(23)35(31(30)34(40)43,27-10-6-4-8-24(27)29)19-38-39-32(41)25-16-11-20(36)18-28(25)37/h3-16,18-19,29-31H,2,17H2,1H3,(H,39,41)/b38-19-/t29?,30-,31+,35?/m0/s1.

What are the key properties of 2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide has a molecular weight of 624.52 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(Z)-[(15S,19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 126049247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).