3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one

C23H23N3O — CID 4887924

IUPAC3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C23H23N3O/c1-14-8-10-15(11-9-14)21-20-17(12-23(2,3)13-19(20)27)25-22-24-16-6-4-5-7-18(16)26(21)22/h4-11,21H,12-13H2,1-3H3,(H,24,25)
InChIKeyAJUAYHUZWKKGOC-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.00
Rot. Bonds1

About 3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one

3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 4887924) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
PubChem CID4887924
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C23H23N3O/c1-14-8-10-15(11-9-14)21-20-17(12-23(2,3)13-19(20)27)25-22-24-16-6-4-5-7-18(16)26(21)22/h4-11,21H,12-13H2,1-3H3,(H,24,25)
InChIKeyAJUAYHUZWKKGOC-UHFFFAOYSA-N
XLogP5.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of 3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one (CID 4887924) is 3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for 3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for 3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is AJUAYHUZWKKGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-14-8-10-15(11-9-14)21-20-17(12-23(2,3)13-19(20)27)25-22-24-16-6-4-5-7-18(16)26(21)22/h4-11,21H,12-13H2,1-3H3,(H,24,25).
What are the key properties of 3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 357.46 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-12-(4-methylphenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 4887924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).