2-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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

C41H29N3O3 — CID 126187681

About 2-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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 126187681) has the molecular formula C41H29N3O3 and a molecular weight of 611.70 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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: 126187681
• Molecular Formula: C41H29N3O3
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.22
• IUPAC Name: 2-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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: O=C(Cc1cccc2ccccc12)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12
• InChI: InChI=1S/C41H29N3O3/c45-35(23-27-15-9-13-25-11-1-3-16-28(25)27)43-42-24-41-32-20-7-5-18-30(32)36(31-19-6-8-21-33(31)41)37-38(41)40(47)44(39(37)46)34-22-10-14-26-12-2-4-17-29(26)34/h1-22,24,36-38H,23H2,(H,43,45)/b42-24-/t36?,37-,38-,41?/m0/s1
• InChIKey: CMOLRWNIBDOMAW-RVOYAXNOSA-N
• XLogP: 6.89
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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 126187681) is 2-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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 O=C(Cc1cccc2ccccc12)N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12.

What is the InChIKey of 2-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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 CMOLRWNIBDOMAW-RVOYAXNOSA-N. The full InChI is InChI=1S/C41H29N3O3/c45-35(23-27-15-9-13-25-11-1-3-16-28(25)27)43-42-24-41-32-20-7-5-18-30(32)36(31-19-6-8-21-33(31)41)37-38(41)40(47)44(39(37)46)34-22-10-14-26-12-2-4-17-29(26)34/h1-22,24,36-38H,23H2,(H,43,45)/b42-24-/t36?,37-,38-,41?/m0/s1.

What are the key properties of 2-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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 611.70 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-N-[(Z)-[(15R,19S)-17-naphthalen-1-yl-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 126187681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).