ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate

C30H24N2O5 — CID 6588000

About ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate

ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate (PubChem CID 6588000) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
• PubChem CID: 6588000
• Molecular Formula: C30H24N2O5
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.17
• IUPAC Name: ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C30H24N2O5/c1-2-37-30(36)20-12-14-21(15-13-20)32-28(34)23-24(29(32)35)26(27(33)19-9-4-3-5-10-19)31-17-16-18-8-6-7-11-22(18)25(23)31/h3-17,23-26H,2H2,1H3/t23-,24-,25-,26+/m1/s1
• InChIKey: ZJOISBMKYHNDBR-POTDNYQPSA-N
• XLogP: 4.26
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

The IUPAC name of ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate (CID 6588000) is ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate.

What is the SMILES notation for ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

The canonical SMILES for ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2ccccc2)cc1.

What is the InChIKey of ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

The InChIKey is ZJOISBMKYHNDBR-POTDNYQPSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-2-37-30(36)20-12-14-21(15-13-20)32-28(34)23-24(29(32)35)26(27(33)19-9-4-3-5-10-19)31-17-16-18-8-6-7-11-22(18)25(23)31/h3-17,23-26H,2H2,1H3/t23-,24-,25-,26+/m1/s1.

What are the key properties of ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate has a molecular weight of 492.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1S,11S,12R,16R)-11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate is sourced from PubChem (CID 6588000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).