2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide

C34H26ClN3O4 — CID 124528461

About 2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide

2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide (PubChem CID 124528461) has the molecular formula C34H26ClN3O4 and a molecular weight of 576.05 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide
• PubChem CID: 124528461
• Molecular Formula: C34H26ClN3O4
• Molecular Weight: 576.05 g/mol
• Exact Mass: 575.16
• IUPAC Name: 2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide
• SMILES: COc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N\NC(=O)Cc4ccc(Cl)cc4)(c4ccccc43)[C@H]2C1=O
• InChI: InChI=1S/C34H26ClN3O4/c1-42-27-13-7-6-12-26(27)38-32(40)30-29-22-8-2-4-10-24(22)34(31(30)33(38)41,25-11-5-3-9-23(25)29)19-36-37-28(39)18-20-14-16-21(35)17-15-20/h2-17,19,29-31H,18H2,1H3,(H,37,39)/b36-19-/t29?,30-,31-,34?/m1/s1
• InChIKey: GNPQUIKKVFFHKK-OVEDPRDUSA-N
• XLogP: 5.24
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.05
LogP ≤ 5	5.24
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-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide?

The IUPAC name of 2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide (CID 124528461) is 2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide is COc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N\NC(=O)Cc4ccc(Cl)cc4)(c4ccccc43)[C@H]2C1=O.

What is the InChIKey of 2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide?

The InChIKey is GNPQUIKKVFFHKK-OVEDPRDUSA-N. The full InChI is InChI=1S/C34H26ClN3O4/c1-42-27-13-7-6-12-26(27)38-32(40)30-29-22-8-2-4-10-24(22)34(31(30)33(38)41,25-11-5-3-9-23(25)29)19-36-37-28(39)18-20-14-16-21(35)17-15-20/h2-17,19,29-31H,18H2,1H3,(H,37,39)/b36-19-/t29?,30-,31-,34?/m1/s1.

What are the key properties of 2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide?

2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide has a molecular weight of 576.05 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-N-[(Z)-[(15S,19R)-17-(2-methoxyphenyl)-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]acetamide is sourced from PubChem (CID 124528461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).