4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid

C23H21N3O3 — CID 138981685

IUPAC4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21N3O3/c1-23(2)11-16-19(18(27)12-23)20(13-7-9-14(10-8-13)21(28)29)26-17-6-4-3-5-15(17)24-22(26)25-16/h3-10,20H,11-12H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyVGRIXFJUNLJZPQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.39
Rot. Bonds2

About 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid

4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid (PubChem CID 138981685) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid
PubChem CID138981685
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21N3O3/c1-23(2)11-16-19(18(27)12-23)20(13-7-9-14(10-8-13)21(28)29)26-17-6-4-3-5-15(17)24-22(26)25-16/h3-10,20H,11-12H2,1-2H3,(H,24,25)(H,28,29)
InChIKeyVGRIXFJUNLJZPQ-UHFFFAOYSA-N
XLogP4.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid with MolForge

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Related Compounds

Bibs 39
CID 131590
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
4-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956463
2-[(4-Propan-2-Ylphenyl)amino]-1-[(1~{s},5~{s})-3,3,5-Trimethylcyclohexyl]benzimidazole-5-Carboxylic Acid
CID 118311107
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
4-[[3-[[1-(2-Dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956500
2-[4-(2-Butylbenzimidazol-1-yl)methylphenyl]benzoic acid
CID 4110026
4''-[2-Butyl-6-(3,3-dimethyl-ureido)-benzoimidazol-1-ylmethyl]-biphenyl-2-carboxylic acid
CID 9982171
4''-[2-Butyl-7-(3-cyclohexyl-ureido)-benzoimidazol-1-ylmethyl]-biphenyl-2-carboxylic acid
CID 9984310
4'-[(2-n-Butyl-6-(N-cyclohexylaminocarbonyl-methylamino)-benzimidazol-1-yl)-methyl]biphenyl-2-carboxylic acid
CID 9984731
4''-(2-Butyl-6-pentylamino-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10027681
4-(5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazol-2-yl)benzoic acid
CID 10089114

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid?
The IUPAC name of 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid (CID 138981685) is 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid.
What is the SMILES notation for 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid?
The canonical SMILES for 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid is CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1C2c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid?
The InChIKey is VGRIXFJUNLJZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-23(2)11-16-19(18(27)12-23)20(13-7-9-14(10-8-13)21(28)29)26-17-6-4-3-5-15(17)24-22(26)25-16/h3-10,20H,11-12H2,1-2H3,(H,24,25)(H,28,29).
What are the key properties of 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid?
4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid has a molecular weight of 387.44 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)benzoic acid is sourced from PubChem (CID 138981685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).