[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate

C30H30N3O3+ — CID 2424753

IUPAC[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2c3c(nc4ccccc24)CC[NH+](C)C3)c2ccccc2)c1
InChIInChI=1S/C30H29N3O3/c1-19-13-14-20(2)26(17-19)32-29(34)28(21-9-5-4-6-10-21)36-30(35)27-22-11-7-8-12-24(22)31-25-15-16-33(3)18-23(25)27/h4-14,17,28H,15-16,18H2,1-3H3,(H,32,34)/p+1/t28-/m0/s1
InChIKeyGQQHIPJYSPBZAX-NDEPHWFRSA-O
MW480.59 g/mol
LogP3.96
Rot. Bonds5

About [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate (PubChem CID 2424753) has the molecular formula C30H30N3O3+ and a molecular weight of 480.59 g/mol. Its IUPAC name is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
PubChem CID2424753
Molecular FormulaC30H30N3O3+
Molecular Weight480.59 g/mol
Exact Mass480.23
IUPAC Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2c3c(nc4ccccc24)CC[NH+](C)C3)c2ccccc2)c1
InChIInChI=1S/C30H29N3O3/c1-19-13-14-20(2)26(17-19)32-29(34)28(21-9-5-4-6-10-21)36-30(35)27-22-11-7-8-12-24(22)31-25-15-16-33(3)18-23(25)27/h4-14,17,28H,15-16,18H2,1-3H3,(H,32,34)/p+1/t28-/m0/s1
InChIKeyGQQHIPJYSPBZAX-NDEPHWFRSA-O
XLogP3.96
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate with MolForge

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Related Compounds

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23735800
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510726
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744704
2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 4079000
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839938
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587755
[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2392123

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate (CID 2424753) is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate.
What is the SMILES notation for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The canonical SMILES for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate is Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2c3c(nc4ccccc24)CC[NH+](C)C3)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The InChIKey is GQQHIPJYSPBZAX-NDEPHWFRSA-O. The full InChI is InChI=1S/C30H29N3O3/c1-19-13-14-20(2)26(17-19)32-29(34)28(21-9-5-4-6-10-21)36-30(35)27-22-11-7-8-12-24(22)31-25-15-16-33(3)18-23(25)27/h4-14,17,28H,15-16,18H2,1-3H3,(H,32,34)/p+1/t28-/m0/s1.
What are the key properties of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate is sourced from PubChem (CID 2424753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).