5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine

C26H24ClN3O2 — CID 90907153

IUPAC5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
SMILESO=NCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCCC1
InChIInChI=1S/C26H24ClN3O2/c27-24-8-5-21(6-9-24)22-7-11-25(28-18-22)10-3-20-4-12-26(23(17-20)19-29-31)32-16-15-30-13-1-2-14-30/h4-9,11-12,17-18H,1-2,13-16,19H2
InChIKeyZSSLVSWBTCINLS-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.54
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine

5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine (PubChem CID 90907153) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
PubChem CID90907153
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
SMILESO=NCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCCC1
InChIInChI=1S/C26H24ClN3O2/c27-24-8-5-21(6-9-24)22-7-11-25(28-18-22)10-3-20-4-12-26(23(17-20)19-29-31)32-16-15-30-13-1-2-14-30/h4-9,11-12,17-18H,1-2,13-16,19H2
InChIKeyZSSLVSWBTCINLS-UHFFFAOYSA-N
XLogP5.54
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.54
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-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?
The IUPAC name of 5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine (CID 90907153) is 5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?
The canonical SMILES for 5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine is O=NCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCCC1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?
The InChIKey is ZSSLVSWBTCINLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c27-24-8-5-21(6-9-24)22-7-11-25(28-18-22)10-3-20-4-12-26(23(17-20)19-29-31)32-16-15-30-13-1-2-14-30/h4-9,11-12,17-18H,1-2,13-16,19H2.
What are the key properties of 5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?
5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine has a molecular weight of 445.95 g/mol, XLogP of 5.54, 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-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine is sourced from PubChem (CID 90907153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).