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

C35H27N3O6 — CID 124837860

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

benzhydryl (10S,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (PubChem CID 124837860) has the molecular formula C35H27N3O6 and a molecular weight of 585.62 g/mol. Its IUPAC name is benzhydryl (10S,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-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,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• PubChem CID: 124837860
• Molecular Formula: C35H27N3O6
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.19
• IUPAC Name: benzhydryl (10S,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• SMILES: Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1c3ccccc3C=C[C@@H]21
• InChI: InChI=1S/C35H27N3O6/c1-21-20-25(38(42)43)17-19-26(21)37-33(39)29-28-18-16-22-10-8-9-15-27(22)36(28)31(30(29)34(37)40)35(41)44-32(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-20,28-32H,1H3/t28-,29-,30-,31+/m0/s1
• InChIKey: OUSQTBGMORHWRY-XHPANXIASA-N
• XLogP: 5.63
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (10S,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-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,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (CID 124837860) is benzhydryl (10S,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-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,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-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,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1c3ccccc3C=C[C@@H]21.

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

The InChIKey is OUSQTBGMORHWRY-XHPANXIASA-N. The full InChI is InChI=1S/C35H27N3O6/c1-21-20-25(38(42)43)17-19-26(21)37-33(39)29-28-18-16-22-10-8-9-15-27(22)36(28)31(30(29)34(37)40)35(41)44-32(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-20,28-32H,1H3/t28-,29-,30-,31+/m0/s1.

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

benzhydryl (10S,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-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 585.62 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (10S,11R,15S,16R)-13-(2-methyl-4-nitrophenyl)-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 124837860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).