(4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate

C23H22N4O2 — CID 40742273

IUPAC(4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESCC[NH+]1C/C(=C\c2cc(C#N)n(C)c2C)c2nc3ccccc3c(C(=O)[O-])c2C1
InChIInChI=1S/C23H22N4O2/c1-4-27-12-16(9-15-10-17(11-24)26(3)14(15)2)22-19(13-27)21(23(28)29)18-7-5-6-8-20(18)25-22/h5-10H,4,12-13H2,1-3H3,(H,28,29)/b16-9+
InChIKeyXUUFBMNRSAPPJX-CXUHLZMHSA-N
MW386.46 g/mol
LogP1.08
Rot. Bonds3

About (4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate

(4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate (PubChem CID 40742273) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate.

Molecular Properties

Compound Name(4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
PubChem CID40742273
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name(4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESCC[NH+]1C/C(=C\c2cc(C#N)n(C)c2C)c2nc3ccccc3c(C(=O)[O-])c2C1
InChIInChI=1S/C23H22N4O2/c1-4-27-12-16(9-15-10-17(11-24)26(3)14(15)2)22-19(13-27)21(23(28)29)18-7-5-6-8-20(18)25-22/h5-10H,4,12-13H2,1-3H3,(H,28,29)/b16-9+
InChIKeyXUUFBMNRSAPPJX-CXUHLZMHSA-N
XLogP1.08
TPSA86.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate with MolForge

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Related Compounds

(4Z)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 8833197
(4E)-2-ethyl-4-(quinoxalin-2-ylmethylidene)-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 9030839
(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 41093768
(4E)-2-ethyl-4-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 39885599
(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864346
(4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 25379206
(4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864646
(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864465
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 7428283
3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 72684102
(E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid
CID 6236291

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The IUPAC name of (4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate (CID 40742273) is (4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate.
What is the SMILES notation for (4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The canonical SMILES for (4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate is CC[NH+]1C/C(=C\c2cc(C#N)n(C)c2C)c2nc3ccccc3c(C(=O)[O-])c2C1.
What is the InChIKey of (4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The InChIKey is XUUFBMNRSAPPJX-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-4-27-12-16(9-15-10-17(11-24)26(3)14(15)2)22-19(13-27)21(23(28)29)18-7-5-6-8-20(18)25-22/h5-10H,4,12-13H2,1-3H3,(H,28,29)/b16-9+.
What are the key properties of (4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
(4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate has a molecular weight of 386.46 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]-2-ethyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate is sourced from PubChem (CID 40742273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).