tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate

C18H24ClN3O2 — CID 90419814

IUPACtert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate
SMILESCN1CCCC(C#Cc2c(Cl)ccnc2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24ClN3O2/c1-18(2,3)24-17(23)21-16-14(15(19)9-10-20-16)8-7-13-6-5-11-22(4)12-13/h9-10,13H,5-6,11-12H2,1-4H3,(H,20,21,23)
InChIKeyWWGRZIIKHWJNOK-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.78
Rot. Bonds1

About tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate

tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate (PubChem CID 90419814) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate
PubChem CID90419814
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Nametert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate
SMILESCN1CCCC(C#Cc2c(Cl)ccnc2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24ClN3O2/c1-18(2,3)24-17(23)21-16-14(15(19)9-10-20-16)8-7-13-6-5-11-22(4)12-13/h9-10,13H,5-6,11-12H2,1-4H3,(H,20,21,23)
InChIKeyWWGRZIIKHWJNOK-UHFFFAOYSA-N
XLogP3.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate (CID 90419814) is tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate is CN1CCCC(C#Cc2c(Cl)ccnc2NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate?
The InChIKey is WWGRZIIKHWJNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-18(2,3)24-17(23)21-16-14(15(19)9-10-20-16)8-7-13-6-5-11-22(4)12-13/h9-10,13H,5-6,11-12H2,1-4H3,(H,20,21,23).
What are the key properties of tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate has a molecular weight of 349.86 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-[2-(1-methylpiperidin-3-yl)ethynyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 90419814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).