N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide

C37H33N3O4 — CID 126233866

About N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide

N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide (PubChem CID 126233866) has the molecular formula C37H33N3O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide
• PubChem CID: 126233866
• Molecular Formula: C37H33N3O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.25
• IUPAC Name: N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide
• SMILES: CCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N\NC(=O)CCc5ccccc5)(c5ccccc54)[C@H]3C2=O)cc1
• InChI: InChI=1S/C37H33N3O4/c1-2-22-44-26-19-17-25(18-20-26)40-35(42)33-32-27-12-6-8-14-29(27)37(34(33)36(40)43,30-15-9-7-13-28(30)32)23-38-39-31(41)21-16-24-10-4-3-5-11-24/h3-15,17-20,23,32-34H,2,16,21-22H2,1H3,(H,39,41)/b38-23-/t32?,33-,34-,37?/m1/s1
• InChIKey: ZOKBARCHQSHRDW-VIBSCBFPSA-N
• XLogP: 5.76
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	5.76
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 N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide?

The IUPAC name of N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide (CID 126233866) is N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide.

What is the SMILES notation for N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide?

The canonical SMILES for N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide is CCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(/C=N\NC(=O)CCc5ccccc5)(c5ccccc54)[C@H]3C2=O)cc1.

What is the InChIKey of N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide?

The InChIKey is ZOKBARCHQSHRDW-VIBSCBFPSA-N. The full InChI is InChI=1S/C37H33N3O4/c1-2-22-44-26-19-17-25(18-20-26)40-35(42)33-32-27-12-6-8-14-29(27)37(34(33)36(40)43,30-15-9-7-13-28(30)32)23-38-39-31(41)21-16-24-10-4-3-5-11-24/h3-15,17-20,23,32-34H,2,16,21-22H2,1H3,(H,39,41)/b38-23-/t32?,33-,34-,37?/m1/s1.

What are the key properties of N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide?

N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide has a molecular weight of 583.69 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,19R)-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]-3-phenylpropanamide is sourced from PubChem (CID 126233866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).