[4-[(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]phenyl] 2-methylprop-2-enoate

C28H21NO4 — CID 1100274

About [4-[(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]phenyl] 2-methylprop-2-enoate

[4-[(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]phenyl] 2-methylprop-2-enoate (PubChem CID 1100274) has the molecular formula C28H21NO4 and a molecular weight of 435.48 g/mol. Its IUPAC name is [4-[(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]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[(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]phenyl] 2-methylprop-2-enoate
• PubChem CID: 1100274
• Molecular Formula: C28H21NO4
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.15
• IUPAC Name: [4-[(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]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1
• InChI: InChI=1S/C28H21NO4/c1-15(2)28(32)33-17-13-11-16(12-14-17)29-26(30)24-22-18-7-3-4-8-19(18)23(25(24)27(29)31)21-10-6-5-9-20(21)22/h3-14,22-25H,1H2,2H3/t22?,23?,24-,25-/m1/s1
• InChIKey: PSBJBNVAYINEBH-MQSUGXTHSA-N
• XLogP: 4.56
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(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]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[(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]phenyl] 2-methylprop-2-enoate (CID 1100274) is [4-[(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]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[(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]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[(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]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1.

What is the InChIKey of [4-[(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]phenyl] 2-methylprop-2-enoate?

The InChIKey is PSBJBNVAYINEBH-MQSUGXTHSA-N. The full InChI is InChI=1S/C28H21NO4/c1-15(2)28(32)33-17-13-11-16(12-14-17)29-26(30)24-22-18-7-3-4-8-19(18)23(25(24)27(29)31)21-10-6-5-9-20(21)22/h3-14,22-25H,1H2,2H3/t22?,23?,24-,25-/m1/s1.

What are the key properties of [4-[(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]phenyl] 2-methylprop-2-enoate?

[4-[(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]phenyl] 2-methylprop-2-enoate has a molecular weight of 435.48 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(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]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 1100274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).