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

C33H38ClN3O3 — CID 141232903

IUPACtert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate
SMILESCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(C)(NC(=O)OC(C)(C)C)CC1
InChIInChI=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)
InChIKeyXSHYUKWVJNMWGV-UHFFFAOYSA-N
MW560.14 g/mol
LogP6.87
Rot. Bonds6

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 Nametert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate
PubChem CID141232903
Molecular FormulaC33H38ClN3O3
Molecular Weight560.14 g/mol
Exact Mass559.26
IUPAC Nametert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate
SMILESCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(C)(NC(=O)OC(C)(C)C)CC1
InChIInChI=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)
InChIKeyXSHYUKWVJNMWGV-UHFFFAOYSA-N
XLogP6.87
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.14
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).