methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate

C24H21N3O4 — CID 47040462

IUPACmethyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)NCc3cccnc3OC)c2)c1
InChIInChI=1S/C24H21N3O4/c1-30-22-20(9-5-13-25-22)16-26-24(29)27-21-10-4-7-18(15-21)12-11-17-6-3-8-19(14-17)23(28)31-2/h3-10,13-15H,16H2,1-2H3,(H2,26,27,29)
InChIKeyNELORMUYXMOASY-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.60
Rot. Bonds5

About methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate (PubChem CID 47040462) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate
PubChem CID47040462
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Namemethyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)NCc3cccnc3OC)c2)c1
InChIInChI=1S/C24H21N3O4/c1-30-22-20(9-5-13-25-22)16-26-24(29)27-21-10-4-7-18(15-21)12-11-17-6-3-8-19(14-17)23(28)31-2/h3-10,13-15H,16H2,1-2H3,(H2,26,27,29)
InChIKeyNELORMUYXMOASY-UHFFFAOYSA-N
XLogP3.60
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate 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 methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate (CID 47040462) is methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCc3cccnc3OC)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate?
The InChIKey is NELORMUYXMOASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-30-22-20(9-5-13-25-22)16-26-24(29)27-21-10-4-7-18(15-21)12-11-17-6-3-8-19(14-17)23(28)31-2/h3-10,13-15H,16H2,1-2H3,(H2,26,27,29).
What are the key properties of methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate has a molecular weight of 415.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[(2-methoxy-3-pyridinyl)methylcarbamoylamino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 47040462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).