ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate

C25H27N3O5 — CID 50827516

IUPACethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCc3[nH]c4c(C)cc(OC)cc4c(=O)c3C2)cc1
InChIInChI=1S/C25H27N3O5/c1-4-33-25(31)16-5-7-17(8-6-16)26-22(29)14-28-10-9-21-20(13-28)24(30)19-12-18(32-3)11-15(2)23(19)27-21/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyFOHXRULFJYQFLJ-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.02
Rot. Bonds6

About ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate

ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate (PubChem CID 50827516) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate
PubChem CID50827516
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Nameethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCc3[nH]c4c(C)cc(OC)cc4c(=O)c3C2)cc1
InChIInChI=1S/C25H27N3O5/c1-4-33-25(31)16-5-7-17(8-6-16)26-22(29)14-28-10-9-21-20(13-28)24(30)19-12-18(32-3)11-15(2)23(19)27-21/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyFOHXRULFJYQFLJ-UHFFFAOYSA-N
XLogP3.02
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate
CID 53114075
N-(2-chloro-4-methylphenyl)-2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
CID 53337965
N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
CID 53114170
2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)-N-(3,4-dimethylphenyl)acetamide
CID 53114076
N-(2,5-dimethoxyphenyl)-2-(6,9-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
CID 53113975
ethyl 4-[[4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanoyl]amino]benzoate
CID 29147465
methyl 4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
CID 8760683
ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate
CID 171701426
ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7660081
ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9257552
ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 22195938
ethyl 4-[[2-(5-methoxyindol-1-yl)acetyl]amino]benzoate
CID 29127327

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate (CID 50827516) is ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2CCc3[nH]c4c(C)cc(OC)cc4c(=O)c3C2)cc1.
What is the InChIKey of ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate?
The InChIKey is FOHXRULFJYQFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-4-33-25(31)16-5-7-17(8-6-16)26-22(29)14-28-10-9-21-20(13-28)24(30)19-12-18(32-3)11-15(2)23(19)27-21/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate has a molecular weight of 449.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 50827516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).