10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

C37H36N2O3 — CID 142048527

About 10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione

10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione (PubChem CID 142048527) has the molecular formula C37H36N2O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione.

Molecular Properties

• Compound Name: 10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
• PubChem CID: 142048527
• Molecular Formula: C37H36N2O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.27
• IUPAC Name: 10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione
• SMILES: Cc1c2c3c(c(Nc4ccccc4)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c3[nH]c1=O)C(=O)c1ccccc1-2
• InChI: InChI=1S/C37H36N2O3/c1-22-30-26-14-10-11-15-27(26)34(40)31-28(38-24-12-8-7-9-13-24)20-29(33(32(30)31)39-35(22)41)42-25-18-16-23(17-19-25)37(5,6)21-36(2,3)4/h7-20,38H,21H2,1-6H3,(H,39,41)
• InChIKey: ULFIZIGGYMLCBC-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

The IUPAC name of 10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione (CID 142048527) is 10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione.

What is the SMILES notation for 10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

The canonical SMILES for 10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione is Cc1c2c3c(c(Nc4ccccc4)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c3[nH]c1=O)C(=O)c1ccccc1-2.

What is the InChIKey of 10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

The InChIKey is ULFIZIGGYMLCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O3/c1-22-30-26-14-10-11-15-27(26)34(40)31-28(38-24-12-8-7-9-13-24)20-29(33(32(30)31)39-35(22)41)42-25-18-16-23(17-19-25)37(5,6)21-36(2,3)4/h7-20,38H,21H2,1-6H3,(H,39,41).

What are the key properties of 10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione?

10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione has a molecular weight of 556.71 g/mol, XLogP of 9.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-anilino-16-methyl-12-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione is sourced from PubChem (CID 142048527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).