methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate

C24H19N3O2 — CID 66893099

IUPACmethyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N)c1ncc(C#Cc3ccc(C)cc3C)cc12
InChIInChI=1S/C24H19N3O2/c1-14-4-6-17(15(2)10-14)7-5-16-11-20-19-9-8-18(24(28)29-3)12-21(19)27-23(25)22(20)26-13-16/h4,6,8-13H,1-3H3,(H2,25,27)
InChIKeyQYBCZWBRVUFVBH-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.17
Rot. Bonds1

About methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate

methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate (PubChem CID 66893099) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate
PubChem CID66893099
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Namemethyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(N)c1ncc(C#Cc3ccc(C)cc3C)cc12
InChIInChI=1S/C24H19N3O2/c1-14-4-6-17(15(2)10-14)7-5-16-11-20-19-9-8-18(24(28)29-3)12-21(19)27-23(25)22(20)26-13-16/h4,6,8-13H,1-3H3,(H2,25,27)
InChIKeyQYBCZWBRVUFVBH-UHFFFAOYSA-N
XLogP4.17
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate?
The IUPAC name of methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate (CID 66893099) is methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate.
What is the SMILES notation for methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate?
The canonical SMILES for methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate is COC(=O)c1ccc2c(c1)nc(N)c1ncc(C#Cc3ccc(C)cc3C)cc12.
What is the InChIKey of methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate?
The InChIKey is QYBCZWBRVUFVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2/c1-14-4-6-17(15(2)10-14)7-5-16-11-20-19-9-8-18(24(28)29-3)12-21(19)27-23(25)22(20)26-13-16/h4,6,8-13H,1-3H3,(H2,25,27).
What are the key properties of methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate?
methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate is sourced from PubChem (CID 66893099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).