2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid

C21H21N5O2 — CID 118509765

IUPAC2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
SMILESCN1CCCN(c2ccc3cc(C(=O)O)c4nc5ccccc5n4c3n2)CC1
InChIInChI=1S/C21H21N5O2/c1-24-9-4-10-25(12-11-24)18-8-7-14-13-15(21(27)28)20-22-16-5-2-3-6-17(16)26(20)19(14)23-18/h2-3,5-8,13H,4,9-12H2,1H3,(H,27,28)
InChIKeyAWPWFEMIAQGCGB-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.88
Rot. Bonds2

About 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid

2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid (PubChem CID 118509765) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
PubChem CID118509765
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid
SMILESCN1CCCN(c2ccc3cc(C(=O)O)c4nc5ccccc5n4c3n2)CC1
InChIInChI=1S/C21H21N5O2/c1-24-9-4-10-25(12-11-24)18-8-7-14-13-15(21(27)28)20-22-16-5-2-3-6-17(16)26(20)19(14)23-18/h2-3,5-8,13H,4,9-12H2,1H3,(H,27,28)
InChIKeyAWPWFEMIAQGCGB-UHFFFAOYSA-N
XLogP2.88
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The IUPAC name of 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid (CID 118509765) is 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The canonical SMILES for 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid is CN1CCCN(c2ccc3cc(C(=O)O)c4nc5ccccc5n4c3n2)CC1.
What is the InChIKey of 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
The InChIKey is AWPWFEMIAQGCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-24-9-4-10-25(12-11-24)18-8-7-14-13-15(21(27)28)20-22-16-5-2-3-6-17(16)26(20)19(14)23-18/h2-3,5-8,13H,4,9-12H2,1H3,(H,27,28).
What are the key properties of 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid?
2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,4-diazepan-1-yl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxylic acid is sourced from PubChem (CID 118509765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).