(9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate

C34H36IN3O6 — CID 141283667

About (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate

(9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate (PubChem CID 141283667) has the molecular formula C34H36IN3O6 and a molecular weight of 709.58 g/mol. Its IUPAC name is (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
• PubChem CID: 141283667
• Molecular Formula: C34H36IN3O6
• Molecular Weight: 709.58 g/mol
• Exact Mass: 709.16
• IUPAC Name: (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
• SMILES: CCOc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(NC(=O)OC3CC(C)(C)C4C5OC5C3N4I)c2)ccc1C=O
• InChI: InChI=1S/C34H36IN3O6/c1-4-42-26-17-23(13-12-22(26)19-39)36-28(40)15-11-20-10-14-24(21-8-6-5-7-9-21)25(16-20)37-33(41)43-27-18-34(2,3)32-31-30(44-31)29(27)38(32)35/h5-10,12-14,16-17,19,27,29-32H,4,11,15,18H2,1-3H3,(H,36,40)(H,37,41)
• InChIKey: NDGXXKCAQGJNRT-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.58
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate?

The IUPAC name of (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate (CID 141283667) is (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate?

The canonical SMILES for (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate is CCOc1cc(NC(=O)CCc2ccc(-c3ccccc3)c(NC(=O)OC3CC(C)(C)C4C5OC5C3N4I)c2)ccc1C=O.

What is the InChIKey of (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate?

The InChIKey is NDGXXKCAQGJNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36IN3O6/c1-4-42-26-17-23(13-12-22(26)19-39)36-28(40)15-11-20-10-14-24(21-8-6-5-7-9-21)25(16-20)37-33(41)43-27-18-34(2,3)32-31-30(44-31)29(27)38(32)35/h5-10,12-14,16-17,19,27,29-32H,4,11,15,18H2,1-3H3,(H,36,40)(H,37,41).

What are the key properties of (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate?

(9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate has a molecular weight of 709.58 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-(3-ethoxy-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 141283667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).