[2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate

C22H20Cl2N3O3+ — CID 2387343

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESC[NH+]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)c2C1
InChIInChI=1S/C22H19Cl2N3O3/c1-27-10-9-18-14(11-27)20(13-5-2-3-8-17(13)25-18)22(29)30-12-19(28)26-21-15(23)6-4-7-16(21)24/h2-8H,9-12H2,1H3,(H,26,28)/p+1
InChIKeyKSSFQWCOMTUKID-UHFFFAOYSA-O
MW445.33 g/mol
LogP2.91
Rot. Bonds4

About [2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate (PubChem CID 2387343) has the molecular formula C22H20Cl2N3O3+ and a molecular weight of 445.33 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
PubChem CID2387343
Molecular FormulaC22H20Cl2N3O3+
Molecular Weight445.33 g/mol
Exact Mass444.09
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESC[NH+]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)c2C1
InChIInChI=1S/C22H19Cl2N3O3/c1-27-10-9-18-14(11-27)20(13-5-2-3-8-17(13)25-18)22(29)30-12-19(28)26-21-15(23)6-4-7-16(21)24/h2-8H,9-12H2,1H3,(H,26,28)/p+1
InChIKeyKSSFQWCOMTUKID-UHFFFAOYSA-O
XLogP2.91
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate with MolForge

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 2420189
[2-(2-chloroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771581
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23962126
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23884896
2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 4079000
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 2361003
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23971488
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128
[2-(4-chloroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2463707
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599857
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839820
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate (CID 2387343) is [2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate is C[NH+]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)c2C1.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The InChIKey is KSSFQWCOMTUKID-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19Cl2N3O3/c1-27-10-9-18-14(11-27)20(13-5-2-3-8-17(13)25-18)22(29)30-12-19(28)26-21-15(23)6-4-7-16(21)24/h2-8H,9-12H2,1H3,(H,26,28)/p+1.
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate has a molecular weight of 445.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate is sourced from PubChem (CID 2387343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).