2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C33H36F3N5O4S — CID 163841659

About 2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 163841659) has the molecular formula C33H36F3N5O4S and a molecular weight of 655.74 g/mol. Its IUPAC name is 2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 163841659
• Molecular Formula: C33H36F3N5O4S
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.24
• IUPAC Name: 2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: O=C1C2CCCCC2C(=O)N1CCCN1CCCCCc2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2
• InChI: InChI=1S/C33H36F3N5O4S/c34-33(35,36)26-17-18-27-37-30(26)23-12-4-3-11-22(23)10-2-1-7-19-40(28-15-8-16-29(38-28)46(44,45)39-27)20-9-21-41-31(42)24-13-5-6-14-25(24)32(41)43/h3-4,8,11-12,15-18,24-25H,1-2,5-7,9-10,13-14,19-21H2,(H,37,39)
• InChIKey: KJYDKUMZGIGGDZ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
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 2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of 2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 163841659) is 2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for 2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for 2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1CCCN1CCCCCc2ccccc2-c2nc(ccc2C(F)(F)F)NS(=O)(=O)c2cccc1n2.

What is the InChIKey of 2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is KJYDKUMZGIGGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O4S/c34-33(35,36)26-17-18-27-37-30(26)23-12-4-3-11-22(23)10-2-1-7-19-40(28-15-8-16-29(38-28)46(44,45)39-27)20-9-21-41-31(42)24-13-5-6-14-25(24)32(41)43/h3-4,8,11-12,15-18,24-25H,1-2,5-7,9-10,13-14,19-21H2,(H,37,39).

What are the key properties of 2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 655.74 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[19,19-dioxo-24-(trifluoromethyl)-19λ6-thia-13,20,25,26-tetrazatetracyclo[19.3.1.114,18.02,7]hexacosa-1(24),2,4,6,14(26),15,17,21(25),22-nonaen-13-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 163841659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).