diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate

C18H18ClN3O5 — CID 2800541

IUPACdiethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Oc2cncc(Cl)c2)nc1)C(=O)OCC
InChIInChI=1S/C18H18ClN3O5/c1-3-25-17(23)15(18(24)26-4-2)11-21-13-5-6-16(22-9-13)27-14-7-12(19)8-20-10-14/h5-11,21H,3-4H2,1-2H3
InChIKeyNJZQNSOGWPKWON-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.34
Rot. Bonds8

About diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate

diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate (PubChem CID 2800541) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate
PubChem CID2800541
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Namediethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Oc2cncc(Cl)c2)nc1)C(=O)OCC
InChIInChI=1S/C18H18ClN3O5/c1-3-25-17(23)15(18(24)26-4-2)11-21-13-5-6-16(22-9-13)27-14-7-12(19)8-20-10-14/h5-11,21H,3-4H2,1-2H3
InChIKeyNJZQNSOGWPKWON-UHFFFAOYSA-N
XLogP3.34
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate (CID 2800541) is diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(Oc2cncc(Cl)c2)nc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate?
The InChIKey is NJZQNSOGWPKWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-3-25-17(23)15(18(24)26-4-2)11-21-13-5-6-16(22-9-13)27-14-7-12(19)8-20-10-14/h5-11,21H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate?
diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate has a molecular weight of 391.81 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]methylidene]propanedioate is sourced from PubChem (CID 2800541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).