5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline

C28H24ClN3O — CID 10049588

IUPAC5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline
SMILESClc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)c4ncccc34)nc2)cc1
InChIInChI=1S/C28H24ClN3O/c29-24-10-5-21(6-11-24)23-8-13-25(31-20-23)12-7-22-9-14-27(28-26(22)4-3-15-30-28)33-19-18-32-16-1-2-17-32/h3-6,8-11,13-15,20H,1-2,16-19H2
InChIKeyYVVDRDVUSNSUTG-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.82
Rot. Bonds5

About 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline

5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline (PubChem CID 10049588) has the molecular formula C28H24ClN3O and a molecular weight of 453.97 g/mol. Its IUPAC name is 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline.

Molecular Properties

Compound Name5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline
PubChem CID10049588
Molecular FormulaC28H24ClN3O
Molecular Weight453.97 g/mol
Exact Mass453.16
IUPAC Name5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline
SMILESClc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)c4ncccc34)nc2)cc1
InChIInChI=1S/C28H24ClN3O/c29-24-10-5-21(6-11-24)23-8-13-25(31-20-23)12-7-22-9-14-27(28-26(22)4-3-15-30-28)33-19-18-32-16-1-2-17-32/h3-6,8-11,13-15,20H,1-2,16-19H2
InChIKeyYVVDRDVUSNSUTG-UHFFFAOYSA-N
XLogP5.82
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-5-(2-pyrrolidin-1-ylethoxy)pyridine
CID 59835871
5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 90907153
1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine
CID 59835849
5-(4-chlorophenyl)-2-[2-[6-(2-piperidin-1-ylethyl)-3-pyridinyl]ethynyl]pyridine
CID 173211366
N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine
CID 59835756
5-(4-chlorophenyl)-2-[2-[3-methyl-4-(2-piperidin-1-ylethoxy)cyclohexa-2,4-dien-1-yl]ethynyl]pyridine
CID 163976853
1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 11641633
1'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 59835765
5-phenyl-2-(2-piperidin-1-ylethoxy)pyridine
CID 126471382
1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine
CID 89431210
5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 142890002
1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone
CID 11497172

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline?
The IUPAC name of 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline (CID 10049588) is 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline.
What is the SMILES notation for 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline?
The canonical SMILES for 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline is Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)c4ncccc34)nc2)cc1.
What is the InChIKey of 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline?
The InChIKey is YVVDRDVUSNSUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O/c29-24-10-5-21(6-11-24)23-8-13-25(31-20-23)12-7-22-9-14-27(28-26(22)4-3-15-30-28)33-19-18-32-16-1-2-17-32/h3-6,8-11,13-15,20H,1-2,16-19H2.
What are the key properties of 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline?
5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline has a molecular weight of 453.97 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline is sourced from PubChem (CID 10049588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).