2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

C23H26N4O2 — CID 165414463

IUPAC2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESCC(C)Cc1ccc(C(=O)N2CCN(C3=NC(=O)C4C=CC=CC4=N3)CC2)cc1
InChIInChI=1S/C23H26N4O2/c1-16(2)15-17-7-9-18(10-8-17)22(29)26-11-13-27(14-12-26)23-24-20-6-4-3-5-19(20)21(28)25-23/h3-10,16,19H,11-15H2,1-2H3
InChIKeyJSJYHQUUHCDYSX-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.72
Rot. Bonds3

About 2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (PubChem CID 165414463) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
PubChem CID165414463
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESCC(C)Cc1ccc(C(=O)N2CCN(C3=NC(=O)C4C=CC=CC4=N3)CC2)cc1
InChIInChI=1S/C23H26N4O2/c1-16(2)15-17-7-9-18(10-8-17)22(29)26-11-13-27(14-12-26)23-24-20-6-4-3-5-19(20)21(28)25-23/h3-10,16,19H,11-15H2,1-2H3
InChIKeyJSJYHQUUHCDYSX-UHFFFAOYSA-N
XLogP2.72
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (CID 165414463) is 2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is CC(C)Cc1ccc(C(=O)N2CCN(C3=NC(=O)C4C=CC=CC4=N3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The InChIKey is JSJYHQUUHCDYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16(2)15-17-7-9-18(10-8-17)22(29)26-11-13-27(14-12-26)23-24-20-6-4-3-5-19(20)21(28)25-23/h3-10,16,19H,11-15H2,1-2H3.
What are the key properties of 2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one has a molecular weight of 390.49 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is sourced from PubChem (CID 165414463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).