methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate

C31H22N2O5 — CID 124536940

About methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate

methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate (PubChem CID 124536940) has the molecular formula C31H22N2O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate
• PubChem CID: 124536940
• Molecular Formula: C31H22N2O5
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.15
• IUPAC Name: methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccccc1-c1ccc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)o1
• InChI: InChI=1S/C31H22N2O5/c1-37-31(36)23-13-7-2-8-18(23)24-15-14-17(38-24)16-32-33-29(34)27-25-19-9-3-4-10-20(19)26(28(27)30(33)35)22-12-6-5-11-21(22)25/h2-16,25-28H,1H3/b32-16-/t25?,26?,27-,28+
• InChIKey: JKWADFWQMNMFOF-IKIWTXHRSA-N
• XLogP: 4.96
• TPSA: 89.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate (CID 124536940) is methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)o1.

What is the InChIKey of methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate?

The InChIKey is JKWADFWQMNMFOF-IKIWTXHRSA-N. The full InChI is InChI=1S/C31H22N2O5/c1-37-31(36)23-13-7-2-8-18(23)24-15-14-17(38-24)16-32-33-29(34)27-25-19-9-3-4-10-20(19)26(28(27)30(33)35)22-12-6-5-11-21(22)25/h2-16,25-28H,1H3/b32-16-/t25?,26?,27-,28+.

What are the key properties of methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate?

methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate has a molecular weight of 502.53 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(Z)-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 124536940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).