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

C33H23Cl2IN4O3 — CID 126230987

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

N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-iodoanilino)acetamide (PubChem CID 126230987) has the molecular formula C33H23Cl2IN4O3 and a molecular weight of 721.38 g/mol. Its IUPAC name is N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-iodoanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-iodoanilino)acetamide
• PubChem CID: 126230987
• Molecular Formula: C33H23Cl2IN4O3
• Molecular Weight: 721.38 g/mol
• Exact Mass: 720.02
• IUPAC Name: N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-iodoanilino)acetamide
• SMILES: O=C(CNc1ccc(I)cc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12
• InChI: InChI=1S/C33H23Cl2IN4O3/c34-18-9-14-26(25(35)15-18)40-31(42)29-28-21-5-1-3-7-23(21)33(30(29)32(40)43,24-8-4-2-6-22(24)28)17-38-39-27(41)16-37-20-12-10-19(36)11-13-20/h1-15,17,28-30,37H,16H2,(H,39,41)/b38-17-/t28?,29-,30-,33?/m0/s1
• InChIKey: MUAGJWXROVVBFT-SRAZEJDSSA-N
• XLogP: 6.36
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.38
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-iodoanilino)acetamide?

The IUPAC name of N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-iodoanilino)acetamide (CID 126230987) is N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-iodoanilino)acetamide.

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

The canonical SMILES for N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-iodoanilino)acetamide is O=C(CNc1ccc(I)cc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12.

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

The InChIKey is MUAGJWXROVVBFT-SRAZEJDSSA-N. The full InChI is InChI=1S/C33H23Cl2IN4O3/c34-18-9-14-26(25(35)15-18)40-31(42)29-28-21-5-1-3-7-23(21)33(30(29)32(40)43,24-8-4-2-6-22(24)28)17-38-39-27(41)16-37-20-12-10-19(36)11-13-20/h1-15,17,28-30,37H,16H2,(H,39,41)/b38-17-/t28?,29-,30-,33?/m0/s1.

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

N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-iodoanilino)acetamide has a molecular weight of 721.38 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15R,19S)-17-(2,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-2-(4-iodoanilino)acetamide is sourced from PubChem (CID 126230987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).