benzhydryl 13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

C35H26N2O6 — CID 4977216

About benzhydryl 13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate

benzhydryl 13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (PubChem CID 4977216) has the molecular formula C35H26N2O6 and a molecular weight of 570.60 g/mol. Its IUPAC name is benzhydryl 13-(1,3-benzodioxol-5-yl)-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 13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• PubChem CID: 4977216
• Molecular Formula: C35H26N2O6
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.18
• IUPAC Name: benzhydryl 13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
• SMILES: O=C(OC(c1ccccc1)c1ccccc1)C1C2C(=O)N(c3ccc4c(c3)OCO4)C(=O)C2C2C=Cc3ccccc3N21
• InChI: InChI=1S/C35H26N2O6/c38-33-29-26-17-15-21-9-7-8-14-25(21)37(26)31(30(29)34(39)36(33)24-16-18-27-28(19-24)42-20-41-27)35(40)43-32(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-19,26,29-32H,20H2
• InChIKey: CJYAQZWDHBWZDO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl 13-(1,3-benzodioxol-5-yl)-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 13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate (CID 4977216) is benzhydryl 13-(1,3-benzodioxol-5-yl)-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 13-(1,3-benzodioxol-5-yl)-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 13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)C1C2C(=O)N(c3ccc4c(c3)OCO4)C(=O)C2C2C=Cc3ccccc3N21.

What is the InChIKey of benzhydryl 13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

The InChIKey is CJYAQZWDHBWZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2O6/c38-33-29-26-17-15-21-9-7-8-14-25(21)37(26)31(30(29)34(39)36(33)24-16-18-27-28(19-24)42-20-41-27)35(40)43-32(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-19,26,29-32H,20H2.

What are the key properties of benzhydryl 13-(1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate?

benzhydryl 13-(1,3-benzodioxol-5-yl)-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 570.60 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 13-(1,3-benzodioxol-5-yl)-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 4977216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).