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

C25H26ClN3O4 — CID 23999700

IUPAC[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCN1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3ccc(OC)c(Cl)c3)c2C1
InChIInChI=1S/C25H26ClN3O4/c1-4-29-12-11-21-18(14-29)23(17-7-5-6-8-20(17)28-21)25(31)33-15(2)24(30)27-16-9-10-22(32-3)19(26)13-16/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,27,30)
InChIKeyAWNJEFWBFHHBGE-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.46
Rot. Bonds6

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

[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23999700) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23999700
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCCN1CCc2nc3ccccc3c(C(=O)OC(C)C(=O)Nc3ccc(OC)c(Cl)c3)c2C1
InChIInChI=1S/C25H26ClN3O4/c1-4-29-12-11-21-18(14-29)23(17-7-5-6-8-20(17)28-21)25(31)33-15(2)24(30)27-16-9-10-22(32-3)19(26)13-16/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,27,30)
InChIKeyAWNJEFWBFHHBGE-UHFFFAOYSA-N
XLogP4.46
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744699
[1-(4-iodoanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887927
[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
N-(3,4-dimethoxyphenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804845
[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-(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-dichloroanilino)-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23831739
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773827
[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

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23999700) is [1-(3-chloro-4-methoxyanilino)-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-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [1-(3-chloro-4-methoxyanilino)-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)Nc3ccc(OC)c(Cl)c3)c2C1.
What is the InChIKey of [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is AWNJEFWBFHHBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-4-29-12-11-21-18(14-29)23(17-7-5-6-8-20(17)28-21)25(31)33-15(2)24(30)27-16-9-10-22(32-3)19(26)13-16/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,27,30).
What are the key properties of [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23999700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).