[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate

C31H32N3O3+ — CID 2361003

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C31H31N3O3/c1-21(2)23-12-6-8-14-26(23)33-29(35)20-37-31(36)30-24-13-7-9-15-27(24)32-28-16-17-34(19-25(28)30)18-22-10-4-3-5-11-22/h3-15,21H,16-20H2,1-2H3,(H,33,35)/p+1
InChIKeyCDLOPRZGEUNEMU-UHFFFAOYSA-O
MW494.62 g/mol
LogP4.29
Rot. Bonds7

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate (PubChem CID 2361003) has the molecular formula C31H32N3O3+ and a molecular weight of 494.62 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
PubChem CID2361003
Molecular FormulaC31H32N3O3+
Molecular Weight494.62 g/mol
Exact Mass494.24
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C31H31N3O3/c1-21(2)23-12-6-8-14-26(23)33-29(35)20-37-31(36)30-24-13-7-9-15-27(24)32-28-16-17-34(19-25(28)30)18-22-10-4-3-5-11-22/h3-15,21H,16-20H2,1-2H3,(H,33,35)/p+1
InChIKeyCDLOPRZGEUNEMU-UHFFFAOYSA-O
XLogP4.29
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate with MolForge

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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-(2-methylsulfanylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839935
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23993274
[2-(2-ethoxyanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335274
[2-oxo-2-(propan-2-ylamino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2626930
[2-(2-chloroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771581
[2-oxo-2-(2-phenylanilino)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533544
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847154
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2428411
[2-(2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2417801
(2-anilino-2-oxoethyl) 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915561

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The IUPAC name of [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) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate is CC(C)c1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[NH+](Cc1ccccc1)C2.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The InChIKey is CDLOPRZGEUNEMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H31N3O3/c1-21(2)23-12-6-8-14-26(23)33-29(35)20-37-31(36)30-24-13-7-9-15-27(24)32-28-16-17-34(19-25(28)30)18-22-10-4-3-5-11-22/h3-15,21H,16-20H2,1-2H3,(H,33,35)/p+1.
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-benzyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate is sourced from PubChem (CID 2361003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).