9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid

C21H21N3O7 — CID 146412305

IUPAC9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid
SMILESCOCCOc1cc2nc3c4ccc(C(=O)O)cc4[nH]c(=O)n3c2cc1OCCOC
InChIInChI=1S/C21H21N3O7/c1-28-5-7-30-17-10-15-16(11-18(17)31-8-6-29-2)24-19(22-15)13-4-3-12(20(25)26)9-14(13)23-21(24)27/h3-4,9-11H,5-8H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyZQBPOMHRESLCRN-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.08
Rot. Bonds9

About 9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid

9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid (PubChem CID 146412305) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is 9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid
PubChem CID146412305
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Name9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid
SMILESCOCCOc1cc2nc3c4ccc(C(=O)O)cc4[nH]c(=O)n3c2cc1OCCOC
InChIInChI=1S/C21H21N3O7/c1-28-5-7-30-17-10-15-16(11-18(17)31-8-6-29-2)24-19(22-15)13-4-3-12(20(25)26)9-14(13)23-21(24)27/h3-4,9-11H,5-8H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyZQBPOMHRESLCRN-UHFFFAOYSA-N
XLogP2.08
TPSA124.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid?
The IUPAC name of 9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid (CID 146412305) is 9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid.
What is the SMILES notation for 9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid?
The canonical SMILES for 9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid is COCCOc1cc2nc3c4ccc(C(=O)O)cc4[nH]c(=O)n3c2cc1OCCOC.
What is the InChIKey of 9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid?
The InChIKey is ZQBPOMHRESLCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-28-5-7-30-17-10-15-16(11-18(17)31-8-6-29-2)24-19(22-15)13-4-3-12(20(25)26)9-14(13)23-21(24)27/h3-4,9-11H,5-8H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid?
9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid has a molecular weight of 427.41 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid is sourced from PubChem (CID 146412305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).