ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate

C25H21N3O2 — CID 66892595

IUPACethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(C#Cc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1
InChIInChI=1S/C25H21N3O2/c1-4-30-25(29)19-9-8-18(16(3)12-19)7-6-17-13-21-20-10-5-15(2)11-22(20)28-24(26)23(21)27-14-17/h5,8-14H,4H2,1-3H3,(H2,26,28)
InChIKeyGVNUXSDSOZXTIU-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.56
Rot. Bonds2

About ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate

ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate (PubChem CID 66892595) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate
PubChem CID66892595
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Nameethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(C#Cc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1
InChIInChI=1S/C25H21N3O2/c1-4-30-25(29)19-9-8-18(16(3)12-19)7-6-17-13-21-20-10-5-15(2)11-22(20)28-24(26)23(21)27-14-17/h5,8-14H,4H2,1-3H3,(H2,26,28)
InChIKeyGVNUXSDSOZXTIU-UHFFFAOYSA-N
XLogP4.56
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.56
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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Related Compounds

5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
5-(3-Ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 72200352
5-(Methoxyamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942340
5-(2-Phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942347
5-(3-Phenylpropylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942437
5-(3-Ethynylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942529
Methyl 2-fluoro-4-[3-[1-(7-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370365
Methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370377
Methyl 3-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)benzoate
CID 58547203
Methyl 5-((3-chlorophenyl)amino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 50942535
5-Anilinobenzo[f][1,7]naphthyridine-8-carboxylic acid
CID 50942727
Ethyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]benzoate
CID 54675455

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate?
The IUPAC name of ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate (CID 66892595) is ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate is CCOC(=O)c1ccc(C#Cc2cnc3c(N)nc4cc(C)ccc4c3c2)c(C)c1.
What is the InChIKey of ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate?
The InChIKey is GVNUXSDSOZXTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-4-30-25(29)19-9-8-18(16(3)12-19)7-6-17-13-21-20-10-5-15(2)11-22(20)28-24(26)23(21)27-14-17/h5,8-14H,4H2,1-3H3,(H2,26,28).
What are the key properties of ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate?
ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate has a molecular weight of 395.46 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate is sourced from PubChem (CID 66892595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).