[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate

C31H35BrIN3O4 — CID 141283660

About [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate

[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 141283660) has the molecular formula C31H35BrIN3O4 and a molecular weight of 720.45 g/mol. Its IUPAC name is [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
• PubChem CID: 141283660
• Molecular Formula: C31H35BrIN3O4
• Molecular Weight: 720.45 g/mol
• Exact Mass: 719.09
• IUPAC Name: [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
• SMILES: CI(C)N1CCCC(OC(=O)Nc2cc(CCCC(=O)Nc3ccc(C=O)cc3Br)ccc2-c2ccccc2)C1
• InChI: InChI=1S/C31H35BrIN3O4/c1-33(2)36-17-7-11-25(20-36)40-31(39)35-29-19-22(13-15-26(29)24-9-4-3-5-10-24)8-6-12-30(38)34-28-16-14-23(21-37)18-27(28)32/h3-5,9-10,13-16,18-19,21,25H,6-8,11-12,17,20H2,1-2H3,(H,34,38)(H,35,39)
• InChIKey: ARLGRPDVVGQZDH-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.45
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate?

The IUPAC name of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate (CID 141283660) is [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate?

The canonical SMILES for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate is CI(C)N1CCCC(OC(=O)Nc2cc(CCCC(=O)Nc3ccc(C=O)cc3Br)ccc2-c2ccccc2)C1.

What is the InChIKey of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate?

The InChIKey is ARLGRPDVVGQZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrIN3O4/c1-33(2)36-17-7-11-25(20-36)40-31(39)35-29-19-22(13-15-26(29)24-9-4-3-5-10-24)8-6-12-30(38)34-28-16-14-23(21-37)18-27(28)32/h3-5,9-10,13-16,18-19,21,25H,6-8,11-12,17,20H2,1-2H3,(H,34,38)(H,35,39).

What are the key properties of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate?

[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 720.45 g/mol, XLogP of 7.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 141283660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).