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

C36H34IN3O5 — CID 141283655

About (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-[(6-formylnaphthalen-2-yl)amino]-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-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate (PubChem CID 141283655) has the molecular formula C36H34IN3O5 and a molecular weight of 715.59 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-[(6-formylnaphthalen-2-yl)amino]-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-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
• PubChem CID: 141283655
• Molecular Formula: C36H34IN3O5
• Molecular Weight: 715.59 g/mol
• Exact Mass: 715.15
• IUPAC Name: (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
• SMILES: CC1(C)CC(OC(=O)Nc2cc(CCC(=O)Nc3ccc4cc(C=O)ccc4c3)ccc2-c2ccccc2)C2C3OC3C1N2I
• InChI: InChI=1S/C36H34IN3O5/c1-36(2)19-29(31-32-33(45-32)34(36)40(31)37)44-35(43)39-28-17-21(9-14-27(28)23-6-4-3-5-7-23)10-15-30(42)38-26-13-12-24-16-22(20-41)8-11-25(24)18-26/h3-9,11-14,16-18,20,29,31-34H,10,15,19H2,1-2H3,(H,38,42)(H,39,43)
• InChIKey: APCHTYQGPPQSKR-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 100.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.59
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(6-formylnaphthalen-2-yl)amino]-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-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate (CID 141283655) is (9-iodo-8,8-dimethyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-6-yl) N-[5-[3-[(6-formylnaphthalen-2-yl)amino]-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-[(6-formylnaphthalen-2-yl)amino]-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-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate is CC1(C)CC(OC(=O)Nc2cc(CCC(=O)Nc3ccc4cc(C=O)ccc4c3)ccc2-c2ccccc2)C2C3OC3C1N2I.

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-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate?

The InChIKey is APCHTYQGPPQSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34IN3O5/c1-36(2)19-29(31-32-33(45-32)34(36)40(31)37)44-35(43)39-28-17-21(9-14-27(28)23-6-4-3-5-7-23)10-15-30(42)38-26-13-12-24-16-22(20-41)8-11-25(24)18-26/h3-9,11-14,16-18,20,29,31-34H,10,15,19H2,1-2H3,(H,38,42)(H,39,43).

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-[(6-formylnaphthalen-2-yl)amino]-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-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate has a molecular weight of 715.59 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 141283655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).