4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile

C21H19N3O3 — CID 67112838

IUPAC4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile
SMILESCCC(=O)c1c(O)ccc2c(=O)n(-c3ccc(C#N)cc3)c(C(C)C)nc12
InChIInChI=1S/C21H19N3O3/c1-4-16(25)18-17(26)10-9-15-19(18)23-20(12(2)3)24(21(15)27)14-7-5-13(11-22)6-8-14/h5-10,12,26H,4H2,1-3H3
InChIKeyRLUYPZKSHLNZLI-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.68
Rot. Bonds4

About 4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile

4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile (PubChem CID 67112838) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile
PubChem CID67112838
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile
SMILESCCC(=O)c1c(O)ccc2c(=O)n(-c3ccc(C#N)cc3)c(C(C)C)nc12
InChIInChI=1S/C21H19N3O3/c1-4-16(25)18-17(26)10-9-15-19(18)23-20(12(2)3)24(21(15)27)14-7-5-13(11-22)6-8-14/h5-10,12,26H,4H2,1-3H3
InChIKeyRLUYPZKSHLNZLI-UHFFFAOYSA-N
XLogP3.68
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile?
The IUPAC name of 4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile (CID 67112838) is 4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile.
What is the SMILES notation for 4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile?
The canonical SMILES for 4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile is CCC(=O)c1c(O)ccc2c(=O)n(-c3ccc(C#N)cc3)c(C(C)C)nc12.
What is the InChIKey of 4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile?
The InChIKey is RLUYPZKSHLNZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-4-16(25)18-17(26)10-9-15-19(18)23-20(12(2)3)24(21(15)27)14-7-5-13(11-22)6-8-14/h5-10,12,26H,4H2,1-3H3.
What are the key properties of 4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile?
4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile has a molecular weight of 361.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile is sourced from PubChem (CID 67112838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).