2-(4-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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

C35H29N3O4 — CID 124558652

About 2-(4-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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 124558652) has the molecular formula C35H29N3O4 and a molecular weight of 555.63 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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: 124558652
• Molecular Formula: C35H29N3O4
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.22
• IUPAC Name: 2-(4-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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: COc1ccc(CC(=O)N/N=C\C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)cc1
• InChI: InChI=1S/C35H29N3O4/c1-21-11-15-23(16-12-21)38-33(40)31-30-25-7-3-5-9-27(25)35(32(31)34(38)41,28-10-6-4-8-26(28)30)20-36-37-29(39)19-22-13-17-24(42-2)18-14-22/h3-18,20,30-32H,19H2,1-2H3,(H,37,39)/b36-20-/t30?,31-,32-,35?/m0/s1
• InChIKey: RPBKYNVNBHIBIQ-QTGDKTRHSA-N
• XLogP: 4.90
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	4.90
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-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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 124558652) is 2-(4-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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 COc1ccc(CC(=O)N/N=C\C23c4ccccc4C(c4ccccc42)[C@@H]2C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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 RPBKYNVNBHIBIQ-QTGDKTRHSA-N. The full InChI is InChI=1S/C35H29N3O4/c1-21-11-15-23(16-12-21)38-33(40)31-30-25-7-3-5-9-27(25)35(32(31)34(38)41,28-10-6-4-8-26(28)30)20-36-37-29(39)19-22-13-17-24(42-2)18-14-22/h3-18,20,30-32H,19H2,1-2H3,(H,37,39)/b36-20-/t30?,31-,32-,35?/m0/s1.

What are the key properties of 2-(4-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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 555.63 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-[(Z)-[(15R,19S)-17-(4-methylphenyl)-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 124558652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).