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

C37H26N4O5 — CID 126185852

About 2-naphthalen-1-yl-N-[(Z)-[(15R,19R)-17-(2-nitrophenyl)-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,19R)-17-(2-nitrophenyl)-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 126185852) has the molecular formula C37H26N4O5 and a molecular weight of 606.64 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[(Z)-[(15R,19R)-17-(2-nitrophenyl)-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,19R)-17-(2-nitrophenyl)-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: 126185852
• Molecular Formula: C37H26N4O5
• Molecular Weight: 606.64 g/mol
• Exact Mass: 606.19
• IUPAC Name: 2-naphthalen-1-yl-N-[(Z)-[(15R,19R)-17-(2-nitrophenyl)-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(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12
• InChI: InChI=1S/C37H26N4O5/c42-31(20-23-12-9-11-22-10-1-2-13-24(22)23)39-38-21-37-27-16-5-3-14-25(27)32(26-15-4-6-17-28(26)37)33-34(37)36(44)40(35(33)43)29-18-7-8-19-30(29)41(45)46/h1-19,21,32-34H,20H2,(H,39,42)/b38-21-/t32?,33-,34+,37?/m1/s1
• InChIKey: QJKPZVLRMHKGCV-LDFVFLNSSA-N
• XLogP: 5.64
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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,19R)-17-(2-nitrophenyl)-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,19R)-17-(2-nitrophenyl)-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 126185852) is 2-naphthalen-1-yl-N-[(Z)-[(15R,19R)-17-(2-nitrophenyl)-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,19R)-17-(2-nitrophenyl)-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,19R)-17-(2-nitrophenyl)-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(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12.

What is the InChIKey of 2-naphthalen-1-yl-N-[(Z)-[(15R,19R)-17-(2-nitrophenyl)-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 QJKPZVLRMHKGCV-LDFVFLNSSA-N. The full InChI is InChI=1S/C37H26N4O5/c42-31(20-23-12-9-11-22-10-1-2-13-24(22)23)39-38-21-37-27-16-5-3-14-25(27)32(26-15-4-6-17-28(26)37)33-34(37)36(44)40(35(33)43)29-18-7-8-19-30(29)41(45)46/h1-19,21,32-34H,20H2,(H,39,42)/b38-21-/t32?,33-,34+,37?/m1/s1.

What are the key properties of 2-naphthalen-1-yl-N-[(Z)-[(15R,19R)-17-(2-nitrophenyl)-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,19R)-17-(2-nitrophenyl)-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 606.64 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-N-[(Z)-[(15R,19R)-17-(2-nitrophenyl)-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 126185852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).