3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one

C25H28N6O — CID 11464531

IUPAC3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESNn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C25H28N6O/c26-31-24(28-22-10-4-2-8-20(22)25(31)32)11-5-6-14-29-15-17-30(18-16-29)23-13-12-19-7-1-3-9-21(19)27-23/h1-4,7-10,12-13H,5-6,11,14-18,26H2
InChIKeyGTIKAAJNYPWELX-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.80
Rot. Bonds6

About 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one

3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one (PubChem CID 11464531) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
PubChem CID11464531
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESNn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C25H28N6O/c26-31-24(28-22-10-4-2-8-20(22)25(31)32)11-5-6-14-29-15-17-30(18-16-29)23-13-12-19-7-1-3-9-21(19)27-23/h1-4,7-10,12-13H,5-6,11,14-18,26H2
InChIKeyGTIKAAJNYPWELX-UHFFFAOYSA-N
XLogP2.80
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The IUPAC name of 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one (CID 11464531) is 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The canonical SMILES for 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one is Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The InChIKey is GTIKAAJNYPWELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c26-31-24(28-22-10-4-2-8-20(22)25(31)32)11-5-6-14-29-15-17-30(18-16-29)23-13-12-19-7-1-3-9-21(19)27-23/h1-4,7-10,12-13H,5-6,11,14-18,26H2.
What are the key properties of 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one has a molecular weight of 428.54 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one is sourced from PubChem (CID 11464531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).