benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

C35H28N2O5 — CID 6564675

About benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (PubChem CID 6564675) has the molecular formula C35H28N2O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• PubChem CID: 6564675
• Molecular Formula: C35H28N2O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.20
• IUPAC Name: benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• SMILES: COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N2c4ccccc4C=C[C@H]32)cc1
• InChI: InChI=1S/C35H28N2O5/c1-41-26-19-17-25(18-20-26)36-33(38)29-28-21-16-22-10-8-9-15-27(22)37(28)31(30(29)34(36)39)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: QSQYXOXABLQZJB-ITGKQZKFSA-N
• XLogP: 5.42
• 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	5.42
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 (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The IUPAC name of benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (CID 6564675) is benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate.

What is the SMILES notation for benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The canonical SMILES for benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)N2c4ccccc4C=C[C@H]32)cc1.

What is the InChIKey of benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The InChIKey is QSQYXOXABLQZJB-ITGKQZKFSA-N. The full InChI is InChI=1S/C35H28N2O5/c1-41-26-19-17-25(18-20-26)36-33(38)29-28-21-16-22-10-8-9-15-27(22)37(28)31(30(29)34(36)39)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 (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate has a molecular weight of 556.62 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (10R,11R,15R,16S)-13-(4-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is sourced from PubChem (CID 6564675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).