2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine

C18H22ClN3O — CID 10426859

IUPAC2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine
SMILESCN1CCCC1COc1cnc(Cl)c(CCc2ccncc2)c1
InChIInChI=1S/C18H22ClN3O/c1-22-10-2-3-16(22)13-23-17-11-15(18(19)21-12-17)5-4-14-6-8-20-9-7-14/h6-9,11-12,16H,2-5,10,13H2,1H3
InChIKeyZRJPCWSEDVZVKS-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.39
Rot. Bonds6

About 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine

2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine (PubChem CID 10426859) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine.

Molecular Properties

Compound Name2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine
PubChem CID10426859
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine
SMILESCN1CCCC1COc1cnc(Cl)c(CCc2ccncc2)c1
InChIInChI=1S/C18H22ClN3O/c1-22-10-2-3-16(22)13-23-17-11-15(18(19)21-12-17)5-4-14-6-8-20-9-7-14/h6-9,11-12,16H,2-5,10,13H2,1H3
InChIKeyZRJPCWSEDVZVKS-UHFFFAOYSA-N
XLogP3.39
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine?
The IUPAC name of 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine (CID 10426859) is 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine.
What is the SMILES notation for 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine?
The canonical SMILES for 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine is CN1CCCC1COc1cnc(Cl)c(CCc2ccncc2)c1.
What is the InChIKey of 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine?
The InChIKey is ZRJPCWSEDVZVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-22-10-2-3-16(22)13-23-17-11-15(18(19)21-12-17)5-4-14-6-8-20-9-7-14/h6-9,11-12,16H,2-5,10,13H2,1H3.
What are the key properties of 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine?
2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine has a molecular weight of 331.85 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1-methylpyrrolidin-2-yl)methoxy]-3-(2-pyridin-4-ylethyl)pyridine is sourced from PubChem (CID 10426859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).