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

C28H33N3O3 — CID 23915973

IUPAC[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCc1cccc(C)c1NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)CCN(C(C)C)C2
InChIInChI=1S/C28H33N3O3/c1-6-20-11-9-10-18(4)26(20)30-27(32)19(5)34-28(33)25-21-12-7-8-13-23(21)29-24-14-15-31(17(2)3)16-22(24)25/h7-13,17,19H,6,14-16H2,1-5H3,(H,30,32)
InChIKeyZIDCZOVTIGZEKF-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.06
Rot. Bonds6

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

[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23915973) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23915973
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCc1cccc(C)c1NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)CCN(C(C)C)C2
InChIInChI=1S/C28H33N3O3/c1-6-20-11-9-10-18(4)26(20)30-27(32)19(5)34-28(33)25-21-12-7-8-13-23(21)29-24-14-15-31(17(2)3)16-22(24)25/h7-13,17,19H,6,14-16H2,1-5H3,(H,30,32)
InChIKeyZIDCZOVTIGZEKF-UHFFFAOYSA-N
XLogP5.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate with MolForge

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Related Compounds

[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773833
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773839
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23831739
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 46789020
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139236
[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25043345
[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-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887927
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23800180
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 8750345
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744699
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744704

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23915973) is [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CCc1cccc(C)c1NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)CCN(C(C)C)C2.
What is the InChIKey of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is ZIDCZOVTIGZEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-6-20-11-9-10-18(4)26(20)30-27(32)19(5)34-28(33)25-21-12-7-8-13-23(21)29-24-14-15-31(17(2)3)16-22(24)25/h7-13,17,19H,6,14-16H2,1-5H3,(H,30,32).
What are the key properties of [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23915973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).