methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

C27H19NO5 — CID 1001475

About methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (PubChem CID 1001475) has the molecular formula C27H19NO5 and a molecular weight of 437.45 g/mol. Its IUPAC name is methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
• PubChem CID: 1001475
• Molecular Formula: C27H19NO5
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.13
• IUPAC Name: methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
• SMILES: COC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)c1
• InChI: InChI=1S/C27H19NO5/c1-33-26(32)15-7-6-8-16(13-15)28-24(30)22-21-17-9-2-4-11-19(17)27(14-29,23(22)25(28)31)20-12-5-3-10-18(20)21/h2-14,21-23H,1H3/t21?,22-,23-,27?/m1/s1
• InChIKey: NVZYJYZWQRIHJY-KWMZMRFFSA-N
• XLogP: 3.22
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The IUPAC name of methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (CID 1001475) is methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

What is the SMILES notation for methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The canonical SMILES for methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is COC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)c1.

What is the InChIKey of methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The InChIKey is NVZYJYZWQRIHJY-KWMZMRFFSA-N. The full InChI is InChI=1S/C27H19NO5/c1-33-26(32)15-7-6-8-16(13-15)28-24(30)22-21-17-9-2-4-11-19(17)27(14-29,23(22)25(28)31)20-12-5-3-10-18(20)21/h2-14,21-23H,1H3/t21?,22-,23-,27?/m1/s1.

What are the key properties of methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate has a molecular weight of 437.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is sourced from PubChem (CID 1001475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).