4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C31H36IN3O3 — CID 71215756

About 4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 71215756) has the molecular formula C31H36IN3O3 and a molecular weight of 625.55 g/mol. Its IUPAC name is 4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

• Compound Name: 4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
• PubChem CID: 71215756
• Molecular Formula: C31H36IN3O3
• Molecular Weight: 625.55 g/mol
• Exact Mass: 625.18
• IUPAC Name: 4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
• SMILES: COc1ccc2c3c1OC1CC(O)C=CC31CCN(CCCN1CC3N(c4ccc(I)cc4)CC34CC14)C2
• InChI: InChI=1S/C31H36IN3O3/c1-37-24-8-3-20-17-33(14-11-30-10-9-23(36)15-27(30)38-29(24)28(20)30)12-2-13-34-18-26-31(16-25(31)34)19-35(26)22-6-4-21(32)5-7-22/h3-10,23,25-27,36H,2,11-19H2,1H3
• InChIKey: ADKDDVMVPDCXQV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 48.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.55
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The IUPAC name of 4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 71215756) is 4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

What is the SMILES notation for 4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The canonical SMILES for 4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is COc1ccc2c3c1OC1CC(O)C=CC31CCN(CCCN1CC3N(c4ccc(I)cc4)CC34CC14)C2.

What is the InChIKey of 4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The InChIKey is ADKDDVMVPDCXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36IN3O3/c1-37-24-8-3-20-17-33(14-11-30-10-9-23(36)15-27(30)38-29(24)28(20)30)12-2-13-34-18-26-31(16-25(31)34)19-35(26)22-6-4-21(32)5-7-22/h3-10,23,25-27,36H,2,11-19H2,1H3.

What are the key properties of 4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 625.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-(4-iodophenyl)-4,7-diazatricyclo[4.2.0.01,3]octan-4-yl]propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 71215756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).