benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate

C35H28N2O5 — CID 98325773

About benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate

benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate (PubChem CID 98325773) has the molecular formula C35H28N2O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
• PubChem CID: 98325773
• Molecular Formula: C35H28N2O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.20
• IUPAC Name: benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
• SMILES: COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C35H28N2O5/c1-41-26-18-16-25(17-19-26)37-33(38)28-29(34(37)39)31(36-21-20-22-10-8-9-15-27(22)30(28)36)35(40)42-32(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-21,28-32H,1H3/t28-,29-,30+,31+/m1/s1
• InChIKey: PKHULJNYASEEFZ-VKONIRKNSA-N
• XLogP: 5.54
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	5.54
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 benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?

The IUPAC name of benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate (CID 98325773) is benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate.

What is the SMILES notation for benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?

The canonical SMILES for benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate is COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=CN2[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?

The InChIKey is PKHULJNYASEEFZ-VKONIRKNSA-N. The full InChI is InChI=1S/C35H28N2O5/c1-41-26-18-16-25(17-19-26)37-33(38)28-29(34(37)39)31(36-21-20-22-10-8-9-15-27(22)30(28)36)35(40)42-32(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-21,28-32H,1H3/t28-,29-,30+,31+/m1/s1.

What are the key properties of benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate?

benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate has a molecular weight of 556.62 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (1R,11S,12R,16R)-14-(4-methoxyphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate is sourced from PubChem (CID 98325773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).