5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine

C29H30ClN3O2 — CID 91166991

IUPAC5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine
SMILESCC1CCCC(C)N1CCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1CN=O
InChIInChI=1S/C29H30ClN3O2/c1-21-4-3-5-22(2)33(21)16-17-35-29-15-7-23(18-26(29)20-32-34)6-13-28-14-10-25(19-31-28)24-8-11-27(30)12-9-24/h7-12,14-15,18-19,21-22H,3-5,16-17,20H2,1-2H3
InChIKeyGWRASRPNCRITHT-UHFFFAOYSA-N
MW488.03 g/mol
LogP6.71
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine

5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine (PubChem CID 91166991) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine
PubChem CID91166991
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine
SMILESCC1CCCC(C)N1CCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1CN=O
InChIInChI=1S/C29H30ClN3O2/c1-21-4-3-5-22(2)33(21)16-17-35-29-15-7-23(18-26(29)20-32-34)6-13-28-14-10-25(19-31-28)24-8-11-27(30)12-9-24/h7-12,14-15,18-19,21-22H,3-5,16-17,20H2,1-2H3
InChIKeyGWRASRPNCRITHT-UHFFFAOYSA-N
XLogP6.71
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.71
H-Bond Donors ≤ 50
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 5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine?
The IUPAC name of 5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine (CID 91166991) is 5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine?
The canonical SMILES for 5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine is CC1CCCC(C)N1CCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1CN=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine?
The InChIKey is GWRASRPNCRITHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-21-4-3-5-22(2)33(21)16-17-35-29-15-7-23(18-26(29)20-32-34)6-13-28-14-10-25(19-31-28)24-8-11-27(30)12-9-24/h7-12,14-15,18-19,21-22H,3-5,16-17,20H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine?
5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine has a molecular weight of 488.03 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine is sourced from PubChem (CID 91166991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).