[6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate

C₃₂H₃₁ClN₄O₅ — CID 175513027

About [6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate

[6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate (PubChem CID 175513027) has the molecular formula C₃₂H₃₁ClN₄O₅ and a molecular weight of 587.08 g/mol. Its IUPAC name is [6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate
• PubChem CID: 175513027
• Molecular Formula: C₃₂H₃₁ClN₄O₅
• Molecular Weight: 587.08 g/mol
• Exact Mass: 586.20
• IUPAC Name: [6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate
• SMILES: COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(COC(=O)NC(C)(C)C)cn4)c3C)c2Cl)ccc1C=O
• InChI: InChI=1S/C32H31ClN4O5/c1-19-23(24-13-14-34-29(28(24)33)21-10-11-22(17-38)27(15-21)41-5)7-6-8-25(19)36-30(39)26-12-9-20(16-35-26)18-42-31(40)37-32(2,3)4/h6-17H,18H2,1-5H3,(H,36,39)(H,37,40)
• InChIKey: DOGLZHXBARGGNC-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.08
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate?

The IUPAC name of [6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate (CID 175513027) is [6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate.

What is the SMILES notation for [6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate?

The canonical SMILES for [6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate is COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(COC(=O)NC(C)(C)C)cn4)c3C)c2Cl)ccc1C=O.

What is the InChIKey of [6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate?

The InChIKey is DOGLZHXBARGGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O5/c1-19-23(24-13-14-34-29(28(24)33)21-10-11-22(17-38)27(15-21)41-5)7-6-8-25(19)36-30(39)26-12-9-20(16-35-26)18-42-31(40)37-32(2,3)4/h6-17H,18H2,1-5H3,(H,36,39)(H,37,40).

What are the key properties of [6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate?

[6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate has a molecular weight of 587.08 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 175513027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175513027 — identifiers, structure, computed properties (public domain)

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