2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

C23H19N5O2 — CID 91942254

IUPAC2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCN1CC(=Cc2ccc(-n3cncn3)cc2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C23H19N5O2/c1-27-11-16(10-15-6-8-17(9-7-15)28-14-24-13-25-28)22-19(12-27)21(23(29)30)18-4-2-3-5-20(18)26-22/h2-10,13-14H,11-12H2,1H3,(H,29,30)
InChIKeyVVJGVHVFFDCKHQ-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.50
Rot. Bonds3

About 2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 91942254) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID91942254
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCN1CC(=Cc2ccc(-n3cncn3)cc2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C23H19N5O2/c1-27-11-16(10-15-6-8-17(9-7-15)28-14-24-13-25-28)22-19(12-27)21(23(29)30)18-4-2-3-5-20(18)26-22/h2-10,13-14H,11-12H2,1H3,(H,29,30)
InChIKeyVVJGVHVFFDCKHQ-UHFFFAOYSA-N
XLogP3.50
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8864603
(4E)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 39885559
(4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6055200
(4E)-2-ethyl-4-[(4-phenylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8000397
(4Z)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 92932066
(4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6213107
4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 3586638
(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8864440
2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 5135933
(4E)-2-benzyl-4-[(4-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6154754
4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 78585406
(4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8866776

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of 2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 91942254) is 2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for 2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CN1CC(=Cc2ccc(-n3cncn3)cc2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of 2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is VVJGVHVFFDCKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-27-11-16(10-15-6-8-17(9-7-15)28-14-24-13-25-28)22-19(12-27)21(23(29)30)18-4-2-3-5-20(18)26-22/h2-10,13-14H,11-12H2,1H3,(H,29,30).
What are the key properties of 2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 91942254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).