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

C31H31N3O3 — CID 23773839

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIInChI=1S/C31H31N3O3/c1-20-10-9-11-21(2)29(20)33-30(35)22(3)37-31(36)28-24-14-7-8-15-26(24)32-27-16-17-34(19-25(27)28)18-23-12-5-4-6-13-23/h4-15,22H,16-19H2,1-3H3,(H,33,35)
InChIKeyGLPQPIXYXZFHFV-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.59
Rot. Bonds6

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

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23773839) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23773839
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIInChI=1S/C31H31N3O3/c1-20-10-9-11-21(2)29(20)33-30(35)22(3)37-31(36)28-24-14-7-8-15-26(24)32-27-16-17-34(19-25(27)28)18-23-12-5-4-6-13-23/h4-15,22H,16-19H2,1-3H3,(H,33,35)
InChIKeyGLPQPIXYXZFHFV-UHFFFAOYSA-N
XLogP5.59
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744704
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999709
[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744709
[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773927
[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744706
[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
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23993274
[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-(2,4-dimethylanilino)-1-oxobutan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860466
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139236
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 46789020
[1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887927

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23773839) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is Cc1cccc(C)c1NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is GLPQPIXYXZFHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-20-10-9-11-21(2)29(20)33-30(35)22(3)37-31(36)28-24-14-7-8-15-26(24)32-27-16-17-34(19-25(27)28)18-23-12-5-4-6-13-23/h4-15,22H,16-19H2,1-3H3,(H,33,35).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23773839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).