6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C35H23N3O8 — CID 91126026

About 6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 91126026) has the molecular formula C35H23N3O8 and a molecular weight of 613.58 g/mol. Its IUPAC name is 6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

• Compound Name: 6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• PubChem CID: 91126026
• Molecular Formula: C35H23N3O8
• Molecular Weight: 613.58 g/mol
• Exact Mass: 613.15
• IUPAC Name: 6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• SMILES: CC(C)C1=C(O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(N1C(=O)c2ccc4c5c(ccc(c25)C1=O)C(=O)N(C(C)C)C4=O)C3=O
• InChI: InChI=1S/C35H23N3O8/c1-13(2)23-28(39)15-5-7-19-26-20(8-6-16(24(15)26)29(23)40)33(44)37(32(19)43)38-34(45)21-11-9-17-25-18(10-12-22(27(21)25)35(38)46)31(42)36(14(3)4)30(17)41/h5-14,39H,1-4H3
• InChIKey: NAMTZWJSUYDGCV-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 149.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The IUPAC name of 6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 91126026) is 6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

What is the SMILES notation for 6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The canonical SMILES for 6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CC(C)C1=C(O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(N1C(=O)c2ccc4c5c(ccc(c25)C1=O)C(=O)N(C(C)C)C4=O)C3=O.

What is the InChIKey of 6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

The InChIKey is NAMTZWJSUYDGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N3O8/c1-13(2)23-28(39)15-5-7-19-26-20(8-6-16(24(15)26)29(23)40)33(44)37(32(19)43)38-34(45)21-11-9-17-25-18(10-12-22(27(21)25)35(38)46)31(42)36(14(3)4)30(17)41/h5-14,39H,1-4H3.

What are the key properties of 6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?

6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 613.58 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(12-hydroxy-5,7,14-trioxo-13-propan-2-yl-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15),12-hexaen-6-yl)-13-propan-2-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 91126026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).