(9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate

C34H38IN3O6 — CID 141283627

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

(9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 141283627) has the molecular formula C34H38IN3O6 and a molecular weight of 711.60 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-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-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-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
• PubChem CID: 141283627
• Molecular Formula: C34H38IN3O6
• Molecular Weight: 711.60 g/mol
• Exact Mass: 711.18
• IUPAC Name: (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
• SMILES: COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3CC(C)(C)C4C5OC5C3N4I)c2)ccc1CO
• InChI: InChI=1S/C34H38IN3O6/c1-34(2)18-27(29-30-31(44-30)32(34)38(29)35)43-33(41)37-25-16-20(12-15-24(25)21-9-5-4-6-10-21)8-7-11-28(40)36-23-14-13-22(19-39)26(17-23)42-3/h4-6,9-10,12-17,27,29-32,39H,7-8,11,18-19H2,1-3H3,(H,36,40)(H,37,41)
• InChIKey: BLFYESOAXVFPBB-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.60
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-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-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 141283627) is (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-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-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-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-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate is COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3CC(C)(C)C4C5OC5C3N4I)c2)ccc1CO.

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

The InChIKey is BLFYESOAXVFPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38IN3O6/c1-34(2)18-27(29-30-31(44-30)32(34)38(29)35)43-33(41)37-25-16-20(12-15-24(25)21-9-5-4-6-10-21)8-7-11-28(40)36-23-14-13-22(19-39)26(17-23)42-3/h4-6,9-10,12-17,27,29-32,39H,7-8,11,18-19H2,1-3H3,(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-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

(9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 711.60 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 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-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 141283627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).