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

C21H22N3O4+ — CID 2420189

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESC[NH+]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCc3ccco3)c2C1
InChIInChI=1S/C21H21N3O4/c1-24-9-8-18-16(12-24)20(15-6-2-3-7-17(15)23-18)21(26)28-13-19(25)22-11-14-5-4-10-27-14/h2-7,10H,8-9,11-13H2,1H3,(H,22,25)/p+1
InChIKeySDSGDHHJRVZLIL-UHFFFAOYSA-O
MW380.42 g/mol
LogP0.87
Rot. Bonds5

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

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate (PubChem CID 2420189) has the molecular formula C21H22N3O4+ and a molecular weight of 380.42 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
PubChem CID2420189
Molecular FormulaC21H22N3O4+
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESC[NH+]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCc3ccco3)c2C1
InChIInChI=1S/C21H21N3O4/c1-24-9-8-18-16(12-24)20(15-6-2-3-7-17(15)23-18)21(26)28-13-19(25)22-11-14-5-4-10-27-14/h2-7,10H,8-9,11-13H2,1H3,(H,22,25)/p+1
InChIKeySDSGDHHJRVZLIL-UHFFFAOYSA-O
XLogP0.87
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 2387343
2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 4079000
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789225
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 16532309
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 4857742
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 9139093
N,N-dimethylformamide;[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(1,3-benzodioxol-5-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 73242998
[2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773653
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599857
[2-(3-methoxypropylamino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139211
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7839977
[2-oxo-2-(propan-2-ylamino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2626930

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate (CID 2420189) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-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)NCc3ccco3)c2C1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The InChIKey is SDSGDHHJRVZLIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O4/c1-24-9-8-18-16(12-24)20(15-6-2-3-7-17(15)23-18)21(26)28-13-19(25)22-11-14-5-4-10-27-14/h2-7,10H,8-9,11-13H2,1H3,(H,22,25)/p+1.
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate is sourced from PubChem (CID 2420189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).