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

C21H17NO4 — CID 1472539

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

methyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate (PubChem CID 1472539) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
• PubChem CID: 1472539
• Molecular Formula: C21H17NO4
• Molecular Weight: 347.37 g/mol
• Exact Mass: 347.12
• IUPAC Name: methyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
• SMILES: COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O
• InChI: InChI=1S/C21H17NO4/c1-26-15(23)10-22-20(24)18-16-11-6-2-3-7-12(11)17(19(18)21(22)25)14-9-5-4-8-13(14)16/h2-9,16-19H,10H2,1H3/t16?,17?,18-,19-/m1/s1
• InChIKey: QPKUPYNMVNJZKM-CSODTCANSA-N
• XLogP: 2.05
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.37
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate (CID 1472539) is methyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate.

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

The canonical SMILES for methyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate is COC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O.

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

The InChIKey is QPKUPYNMVNJZKM-CSODTCANSA-N. The full InChI is InChI=1S/C21H17NO4/c1-26-15(23)10-22-20(24)18-16-11-6-2-3-7-12(11)17(19(18)21(22)25)14-9-5-4-8-13(14)16/h2-9,16-19H,10H2,1H3/t16?,17?,18-,19-/m1/s1.

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

methyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate has a molecular weight of 347.37 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate is sourced from PubChem (CID 1472539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).