6-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C53H42N6O12 — CID 166809642

About 6-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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 166809642) has the molecular formula C53H42N6O12 and a molecular weight of 954.95 g/mol. Its IUPAC name is 6-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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: 166809642
• Molecular Formula: C53H42N6O12
• Molecular Weight: 954.95 g/mol
• Exact Mass: 954.29
• IUPAC Name: 6-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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: Cn1c(=O)c2cc3c(=O)n([C@H]4CCCC[C@@H]4n4c(=O)c5cc6c(=O)n([C@H]7CCCC[C@@H]7N7C(=O)c8ccc9c%10c(ccc(c8%10)C7=O)C(=O)N(C7CCCCC7)C9=O)c(=O)c6cc5c4=O)c(=O)c3cc2c1=O
• InChI: InChI=1S/C53H42N6O12/c1-54-42(60)28-19-30-31(20-29(28)43(54)61)49(67)58(48(30)66)38-13-7-8-14-39(38)59-52(70)34-21-32-33(22-35(34)53(59)71)51(69)57(50(32)68)37-12-6-5-11-36(37)56-46(64)26-17-15-24-40-25(16-18-27(41(26)40)47(56)65)45(63)55(44(24)62)23-9-3-2-4-10-23/h15-23,36-39H,2-14H2,1H3/t36-,37-,38-,39-/m0/s1
• InChIKey: ORLKQALHMUTMOO-GTKRZRNESA-N
• XLogP: 3.89
• TPSA: 231.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.95
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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 166809642) is 6-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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 Cn1c(=O)c2cc3c(=O)n([C@H]4CCCC[C@@H]4n4c(=O)c5cc6c(=O)n([C@H]7CCCC[C@@H]7N7C(=O)c8ccc9c%10c(ccc(c8%10)C7=O)C(=O)N(C7CCCCC7)C9=O)c(=O)c6cc5c4=O)c(=O)c3cc2c1=O.

What is the InChIKey of 6-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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 ORLKQALHMUTMOO-GTKRZRNESA-N. The full InChI is InChI=1S/C53H42N6O12/c1-54-42(60)28-19-30-31(20-29(28)43(54)61)49(67)58(48(30)66)38-13-7-8-14-39(38)59-52(70)34-21-32-33(22-35(34)53(59)71)51(69)57(50(32)68)37-12-6-5-11-36(37)56-46(64)26-17-15-24-40-25(16-18-27(41(26)40)47(56)65)45(63)55(44(24)62)23-9-3-2-4-10-23/h15-23,36-39H,2-14H2,1H3/t36-,37-,38-,39-/m0/s1.

What are the key properties of 6-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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 954.95 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexyl-13-[(1S,2S)-2-[6-[(1S,2S)-2-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)cyclohexyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]cyclohexyl]-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 166809642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).