1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine

C27H26ClN3O2 — CID 59835849

IUPAC1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine
SMILESCON=Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCCC1
InChIInChI=1S/C27H26ClN3O2/c1-32-30-20-24-18-21(5-13-27(24)33-17-16-31-14-2-3-15-31)4-11-26-12-8-23(19-29-26)22-6-9-25(28)10-7-22/h5-10,12-13,18-20H,2-3,14-17H2,1H3
InChIKeyQRZCWTMMSJDEIF-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.26
Rot. Bonds7

About 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine

1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine (PubChem CID 59835849) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine
PubChem CID59835849
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine
SMILESCON=Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCCC1
InChIInChI=1S/C27H26ClN3O2/c1-32-30-20-24-18-21(5-13-27(24)33-17-16-31-14-2-3-15-31)4-11-26-12-8-23(19-29-26)22-6-9-25(28)10-7-22/h5-10,12-13,18-20H,2-3,14-17H2,1H3
InChIKeyQRZCWTMMSJDEIF-UHFFFAOYSA-N
XLogP5.26
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 90907153
5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-3-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-one
CID 10095615
1-[5-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanimine
CID 89431210
2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-5-(2-pyrrolidin-1-ylethoxy)pyridine
CID 59835871
1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 11641633
5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-8-(2-pyrrolidin-1-ylethoxy)quinoline
CID 10049588
5-(4-chlorophenyl)-2-[2-[6-(2-piperidin-1-ylethyl)-3-pyridinyl]ethynyl]pyridine
CID 173211366
tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate
CID 141232903
5-(4-chlorophenyl)-2-[2-[4-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]-3-(nitrosomethyl)phenyl]ethynyl]pyridine
CID 91166991
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'-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 59835765

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine?
The IUPAC name of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine (CID 59835849) is 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine.
What is the SMILES notation for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine?
The canonical SMILES for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine is CON=Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCCC1.
What is the InChIKey of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine?
The InChIKey is QRZCWTMMSJDEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-32-30-20-24-18-21(5-13-27(24)33-17-16-31-14-2-3-15-31)4-11-26-12-8-23(19-29-26)22-6-9-25(28)10-7-22/h5-10,12-13,18-20H,2-3,14-17H2,1H3.
What are the key properties of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine?
1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine has a molecular weight of 459.98 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methoxymethanimine is sourced from PubChem (CID 59835849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).