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

C35H28N2O5 — CID 98379906

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

benzhydryl (10S,11S,15R,16S)-13-(2-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (PubChem CID 98379906) has the molecular formula C35H28N2O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is benzhydryl (10S,11S,15R,16S)-13-(2-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 (10S,11S,15R,16S)-13-(2-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• PubChem CID: 98379906
• Molecular Formula: C35H28N2O5
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.20
• IUPAC Name: benzhydryl (10S,11S,15R,16S)-13-(2-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• SMILES: COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H28N2O5/c1-41-28-19-11-10-18-26(28)37-33(38)29-27-21-20-22-12-8-9-17-25(22)36(27)31(30(29)34(37)39)35(40)42-32(23-13-4-2-5-14-23)24-15-6-3-7-16-24/h2-21,27,29-32H,1H3/t27-,29+,30+,31-/m0/s1
• InChIKey: YNXLNLRDWDXZRK-QGAYDTHSSA-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 (10S,11S,15R,16S)-13-(2-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 (10S,11S,15R,16S)-13-(2-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (CID 98379906) is benzhydryl (10S,11S,15R,16S)-13-(2-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 (10S,11S,15R,16S)-13-(2-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 (10S,11S,15R,16S)-13-(2-methoxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl (10S,11S,15R,16S)-13-(2-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 YNXLNLRDWDXZRK-QGAYDTHSSA-N. The full InChI is InChI=1S/C35H28N2O5/c1-41-28-19-11-10-18-26(28)37-33(38)29-27-21-20-22-12-8-9-17-25(22)36(27)31(30(29)34(37)39)35(40)42-32(23-13-4-2-5-14-23)24-15-6-3-7-16-24/h2-21,27,29-32H,1H3/t27-,29+,30+,31-/m0/s1.

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

benzhydryl (10S,11S,15R,16S)-13-(2-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 (10S,11S,15R,16S)-13-(2-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 98379906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).