[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C25H27N3O5 — CID 23773827

IUPAC[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCN(C)C3)c1
InChIInChI=1S/C25H27N3O5/c1-15(24(29)27-21-13-16(31-3)9-10-22(21)32-4)33-25(30)23-17-7-5-6-8-19(17)26-20-11-12-28(2)14-18(20)23/h5-10,13,15H,11-12,14H2,1-4H3,(H,27,29)
InChIKeyOXKSAKJVAZNEGC-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.42
Rot. Bonds6

About [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23773827) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23773827
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCN(C)C3)c1
InChIInChI=1S/C25H27N3O5/c1-15(24(29)27-21-13-16(31-3)9-10-22(21)32-4)33-25(30)23-17-7-5-6-8-19(17)26-20-11-12-28(2)14-18(20)23/h5-10,13,15H,11-12,14H2,1-4H3,(H,27,29)
InChIKeyOXKSAKJVAZNEGC-UHFFFAOYSA-N
XLogP3.42
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915968
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860134
[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-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4875065
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40944031
[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999700
[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
[2-(4-methoxyphenyl)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 2424741
[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
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 98314418
[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 124719667
[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 100851615

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23773827) is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is COc1ccc(OC)c(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCN(C)C3)c1.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is OXKSAKJVAZNEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-15(24(29)27-21-13-16(31-3)9-10-22(21)32-4)33-25(30)23-17-7-5-6-8-19(17)26-20-11-12-28(2)14-18(20)23/h5-10,13,15H,11-12,14H2,1-4H3,(H,27,29).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23773827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).