tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate

C33H38ClN3O3 — CID 141232903

About tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 141232903) has the molecular formula C33H38ClN3O3 and a molecular weight of 560.14 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate
• PubChem CID: 141232903
• Molecular Formula: C33H38ClN3O3
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.26
• IUPAC Name: tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate
• SMILES: Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(C)(NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H38ClN3O3/c1-24-22-25(6-13-29-14-10-27(23-35-29)26-8-11-28(34)12-9-26)7-15-30(24)39-21-20-37-18-16-33(5,17-19-37)36-31(38)40-32(2,3)4/h7-12,14-15,22-23H,16-21H2,1-5H3,(H,36,38)
• InChIKey: XSHYUKWVJNMWGV-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate (CID 141232903) is tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate is Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(C)(NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate?

The InChIKey is XSHYUKWVJNMWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O3/c1-24-22-25(6-13-29-14-10-27(23-35-29)26-8-11-28(34)12-9-26)7-15-30(24)39-21-20-37-18-16-33(5,17-19-37)36-31(38)40-32(2,3)4/h7-12,14-15,22-23H,16-21H2,1-5H3,(H,36,38).

What are the key properties of tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate?

tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 560.14 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 141232903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).