(4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate

C29H26N2O4 — CID 25379206

IUPAC(4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESCOc1cccc(/C=C2\C[NH+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])c1OC
InChIInChI=1S/C29H26N2O4/c1-34-25-14-8-11-20(28(25)35-2)15-21-17-31(16-19-9-4-3-5-10-19)18-23-26(29(32)33)22-12-6-7-13-24(22)30-27(21)23/h3-15H,16-18H2,1-2H3,(H,32,33)/b21-15+
InChIKeyLFHIVUSXFNLXCM-RCCKNPSSSA-N
MW466.54 g/mol
LogP2.75
Rot. Bonds6

About (4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate

(4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate (PubChem CID 25379206) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is (4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate.

Molecular Properties

Compound Name(4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
PubChem CID25379206
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name(4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
SMILESCOc1cccc(/C=C2\C[NH+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])c1OC
InChIInChI=1S/C29H26N2O4/c1-34-25-14-8-11-20(28(25)35-2)15-21-17-31(16-19-9-4-3-5-10-19)18-23-26(29(32)33)22-12-6-7-13-24(22)30-27(21)23/h3-15H,16-18H2,1-2H3,(H,32,33)/b21-15+
InChIKeyLFHIVUSXFNLXCM-RCCKNPSSSA-N
XLogP2.75
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4E)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864465
(4E)-4-[(4-ethylphenyl)methylidene]-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864646
(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)-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
(2S,4E)-4-[(2-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 7984804
(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
(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2390435
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 9338805
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 7428283
(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8864440
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] (2S,4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 99844955
2-ethyl-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 3958781

Frequently Asked Questions

What is the IUPAC name of (4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The IUPAC name of (4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate (CID 25379206) is (4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate.
What is the SMILES notation for (4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The canonical SMILES for (4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate is COc1cccc(/C=C2\C[NH+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])c1OC.
What is the InChIKey of (4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
The InChIKey is LFHIVUSXFNLXCM-RCCKNPSSSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-34-25-14-8-11-20(28(25)35-2)15-21-17-31(16-19-9-4-3-5-10-19)18-23-26(29(32)33)22-12-6-7-13-24(22)30-27(21)23/h3-15H,16-18H2,1-2H3,(H,32,33)/b21-15+.
What are the key properties of (4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate?
(4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-benzyl-4-[(2,3-dimethoxyphenyl)methylidene]-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate is sourced from PubChem (CID 25379206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).