ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate

C25H27N3O4 — CID 53114075

IUPACethyl 4-[[2-(6,7-dimethyl-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)c(C)ccc4c(=O)c3C2)cc1
InChIInChI=1S/C25H27N3O4/c1-4-32-25(31)17-6-8-18(9-7-17)26-22(29)14-28-12-11-21-20(13-28)24(30)19-10-5-15(2)16(3)23(19)27-21/h5-10H,4,11-14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyGOUUNUAVXHPYBT-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.32
Rot. Bonds5

About ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate

ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate (PubChem CID 53114075) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate
PubChem CID53114075
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Nameethyl 4-[[2-(6,7-dimethyl-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)c(C)ccc4c(=O)c3C2)cc1
InChIInChI=1S/C25H27N3O4/c1-4-32-25(31)17-6-8-18(9-7-17)26-22(29)14-28-12-11-21-20(13-28)24(30)19-10-5-15(2)16(3)23(19)27-21/h5-10H,4,11-14H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyGOUUNUAVXHPYBT-UHFFFAOYSA-N
XLogP3.32
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)-N-(3,4-dimethylphenyl)acetamide
CID 53114076
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
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
ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate
CID 171701426
ethyl 4-[[2-(3-hydroxypiperidin-1-yl)acetyl]amino]benzoate
CID 18083504
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-[(2R)-2-propan-2-ylmorpholin-4-yl]acetyl]amino]benzoate
CID 97260580
ethyl 4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]amino]benzoate
CID 110686650
ethyl 4-[[2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 1311845
ethyl 4-[[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 7748899
ethyl 4-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]benzoate
CID 22198151

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate (CID 53114075) is ethyl 4-[[2-(6,7-dimethyl-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-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(6,7-dimethyl-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)c(C)ccc4c(=O)c3C2)cc1.
What is the InChIKey of ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate?
The InChIKey is GOUUNUAVXHPYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-4-32-25(31)17-6-8-18(9-7-17)26-22(29)14-28-12-11-21-20(13-28)24(30)19-10-5-15(2)16(3)23(19)27-21/h5-10H,4,11-14H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate has a molecular weight of 433.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 53114075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).