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

C26H29N3O5 — CID 23744699

IUPAC[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCN1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3cc(OC)cc(OC)c3)c2C1
InChIInChI=1S/C26H29N3O5/c1-5-29-11-10-23-21(15-29)24(20-8-6-7-9-22(20)28-23)26(31)34-16(2)25(30)27-17-12-18(32-3)14-19(13-17)33-4/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H,27,30)
InChIKeyAFEXCVNUSQCLDE-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.81
Rot. Bonds7

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

[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23744699) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23744699
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCN1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3cc(OC)cc(OC)c3)c2C1
InChIInChI=1S/C26H29N3O5/c1-5-29-11-10-23-21(15-29)24(20-8-6-7-9-22(20)28-23)26(31)34-16(2)25(30)27-17-12-18(32-3)14-19(13-17)33-4/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H,27,30)
InChIKeyAFEXCVNUSQCLDE-UHFFFAOYSA-N
XLogP3.81
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887927
[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-(4-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23860134
[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-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773827
[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-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25049576
[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744706
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773839
[1-(2-carbamoylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744709
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744704
[1-(2-ethoxyanilino)-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23972216

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23744699) is [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CCN1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3cc(OC)cc(OC)c3)c2C1.
What is the InChIKey of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is AFEXCVNUSQCLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-5-29-11-10-23-21(15-29)24(20-8-6-7-9-22(20)28-23)26(31)34-16(2)25(30)27-17-12-18(32-3)14-19(13-17)33-4/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H,27,30).
What are the key properties of [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23744699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).