[1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate

C31H30N6O6S — CID 123152597

About [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate

[1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate (PubChem CID 123152597) has the molecular formula C31H30N6O6S and a molecular weight of 614.68 g/mol. Its IUPAC name is [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate.

Molecular Properties

• Compound Name: [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate
• PubChem CID: 123152597
• Molecular Formula: C31H30N6O6S
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.19
• IUPAC Name: [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate
• SMILES: [H]/N=C(\C)OC1CC(c2nc(-c3ccc4c(c3)OCCO4)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1
• InChI: InChI=1S/C31H30N6O6S/c1-18-4-7-23(8-5-18)44(39,40)36-11-10-24-30(36)33-16-26-29(21-6-9-27-28(14-21)42-13-12-41-27)34-31(37(24)26)25-15-22(43-19(2)32)17-35(25)20(3)38/h4-11,14,16,22,25,32H,12-13,15,17H2,1-3H3/b32-19+
• InChIKey: HMWWBYFNFBUBTM-BIZUNTBRSA-N
• XLogP: 4.34
• TPSA: 141.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate?

The IUPAC name of [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate (CID 123152597) is [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate.

What is the SMILES notation for [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate?

The canonical SMILES for [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate is [H]/N=C(\C)OC1CC(c2nc(-c3ccc4c(c3)OCCO4)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.

What is the InChIKey of [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate?

The InChIKey is HMWWBYFNFBUBTM-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H30N6O6S/c1-18-4-7-23(8-5-18)44(39,40)36-11-10-24-30(36)33-16-26-29(21-6-9-27-28(14-21)42-13-12-41-27)34-31(37(24)26)25-15-22(43-19(2)32)17-35(25)20(3)38/h4-11,14,16,22,25,32H,12-13,15,17H2,1-3H3/b32-19+.

What are the key properties of [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate?

[1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate has a molecular weight of 614.68 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyl-5-[10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] ethanimidate is sourced from PubChem (CID 123152597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).