10-anilino-16-isocyano-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

C37H33N3O3 — CID 21039466

About 10-anilino-16-isocyano-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-isocyano-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 21039466) has the molecular formula C37H33N3O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is 10-anilino-16-isocyano-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-isocyano-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: 21039466
• Molecular Formula: C37H33N3O3
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.25
• IUPAC Name: 10-anilino-16-isocyano-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: [C-]#[N+]c1c2c3c(c(Nc4ccccc4)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c3[nH]c1=O)C(=O)c1ccccc1-2
• InChI: InChI=1S/C37H33N3O3/c1-36(2,3)21-37(4,5)22-16-18-24(19-17-22)43-28-20-27(39-23-12-8-7-9-13-23)30-31-29(33(38-6)35(42)40-32(28)31)25-14-10-11-15-26(25)34(30)41/h7-20,39H,21H2,1-5H3,(H,40,42)
• InChIKey: WTKJXHDCTYIAHI-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 75.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-anilino-16-isocyano-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-isocyano-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 21039466) is 10-anilino-16-isocyano-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-isocyano-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-isocyano-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 [C-]#[N+]c1c2c3c(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-isocyano-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 WTKJXHDCTYIAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O3/c1-36(2,3)21-37(4,5)22-16-18-24(19-17-22)43-28-20-27(39-23-12-8-7-9-13-23)30-31-29(33(38-6)35(42)40-32(28)31)25-14-10-11-15-26(25)34(30)41/h7-20,39H,21H2,1-5H3,(H,40,42).

What are the key properties of 10-anilino-16-isocyano-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-isocyano-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 567.69 g/mol, XLogP of 9.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-anilino-16-isocyano-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 21039466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).