2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine

C17H18ClN3O — CID 10903166

IUPAC2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine
SMILESClc1ncc(OCC2CCCN2)cc1/C=C/c1ccccn1
InChIInChI=1S/C17H18ClN3O/c18-17-13(6-7-14-4-1-2-8-19-14)10-16(11-21-17)22-12-15-5-3-9-20-15/h1-2,4,6-8,10-11,15,20H,3,5,9,12H2/b7-6+
InChIKeyXQTDYCVWQPMOPH-VOTSOKGWSA-N
MW315.80 g/mol
LogP3.43
Rot. Bonds5

About 2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine

2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine (PubChem CID 10903166) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine.

Molecular Properties

Compound Name2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine
PubChem CID10903166
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine
SMILESClc1ncc(OCC2CCCN2)cc1/C=C/c1ccccn1
InChIInChI=1S/C17H18ClN3O/c18-17-13(6-7-14-4-1-2-8-19-14)10-16(11-21-17)22-12-15-5-3-9-20-15/h1-2,4,6-8,10-11,15,20H,3,5,9,12H2/b7-6+
InChIKeyXQTDYCVWQPMOPH-VOTSOKGWSA-N
XLogP3.43
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.43
H-Bond Donors ≤ 51
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-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine?
The IUPAC name of 2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine (CID 10903166) is 2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine.
What is the SMILES notation for 2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine?
The canonical SMILES for 2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine is Clc1ncc(OCC2CCCN2)cc1/C=C/c1ccccn1.
What is the InChIKey of 2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine?
The InChIKey is XQTDYCVWQPMOPH-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18ClN3O/c18-17-13(6-7-14-4-1-2-8-19-14)10-16(11-21-17)22-12-15-5-3-9-20-15/h1-2,4,6-8,10-11,15,20H,3,5,9,12H2/b7-6+.
What are the key properties of 2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine?
2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine has a molecular weight of 315.80 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(E)-2-pyridin-2-ylethenyl]-5-(pyrrolidin-2-ylmethoxy)pyridine is sourced from PubChem (CID 10903166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).