[1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C27H31N3O4 — CID 23972216

IUPAC[1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCOc1ccccc1NC(=O)C(CC)OC(=O)c1c2c(nc3ccccc13)CCN(CC)C2
InChIInChI=1S/C27H31N3O4/c1-4-23(26(31)29-22-13-9-10-14-24(22)33-6-3)34-27(32)25-18-11-7-8-12-20(18)28-21-15-16-30(5-2)17-19(21)25/h7-14,23H,4-6,15-17H2,1-3H3,(H,29,31)
InChIKeyDBJPTGAUMVOYHP-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.59
Rot. Bonds8

About [1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23972216) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is [1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23972216
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name[1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCOc1ccccc1NC(=O)C(CC)OC(=O)c1c2c(nc3ccccc13)CCN(CC)C2
InChIInChI=1S/C27H31N3O4/c1-4-23(26(31)29-22-13-9-10-14-24(22)33-6-3)34-27(32)25-18-11-7-8-12-20(18)28-21-15-16-30(5-2)17-19(21)25/h7-14,23H,4-6,15-17H2,1-3H3,(H,29,31)
InChIKeyDBJPTGAUMVOYHP-UHFFFAOYSA-N
XLogP4.59
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-bromoanilino)-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23803265
[1-(2-methylanilino)-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860465
[1-(2,4-dimethylanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860466
[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23832016
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23774140
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23774240
diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23774294
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25038496
[1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887927
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23972316
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23888311
[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999700

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23972216) is [1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CCOc1ccccc1NC(=O)C(CC)OC(=O)c1c2c(nc3ccccc13)CCN(CC)C2.
What is the InChIKey of [1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is DBJPTGAUMVOYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-4-23(26(31)29-22-13-9-10-14-24(22)33-6-3)34-27(32)25-18-11-7-8-12-20(18)28-21-15-16-30(5-2)17-19(21)25/h7-14,23H,4-6,15-17H2,1-3H3,(H,29,31).
What are the key properties of [1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23972216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).