3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one

C26H30N6O — CID 23155667

IUPAC3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESCc1cccc2c(=O)n(N)c(CCCCN3CCN(c4ccc5ccccc5n4)CC3)nc12
InChIInChI=1S/C26H30N6O/c1-19-7-6-9-21-25(19)29-24(32(27)26(21)33)11-4-5-14-30-15-17-31(18-16-30)23-13-12-20-8-2-3-10-22(20)28-23/h2-3,6-10,12-13H,4-5,11,14-18,27H2,1H3
InChIKeyBSCUUFDNCBQNPG-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.11
Rot. Bonds6

About 3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one

3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one (PubChem CID 23155667) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
PubChem CID23155667
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESCc1cccc2c(=O)n(N)c(CCCCN3CCN(c4ccc5ccccc5n4)CC3)nc12
InChIInChI=1S/C26H30N6O/c1-19-7-6-9-21-25(19)29-24(32(27)26(21)33)11-4-5-14-30-15-17-31(18-16-30)23-13-12-20-8-2-3-10-22(20)28-23/h2-3,6-10,12-13H,4-5,11,14-18,27H2,1H3
InChIKeyBSCUUFDNCBQNPG-UHFFFAOYSA-N
XLogP3.11
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.11
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-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The IUPAC name of 3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one (CID 23155667) is 3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The canonical SMILES for 3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one is Cc1cccc2c(=O)n(N)c(CCCCN3CCN(c4ccc5ccccc5n4)CC3)nc12.
What is the InChIKey of 3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The InChIKey is BSCUUFDNCBQNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-19-7-6-9-21-25(19)29-24(32(27)26(21)33)11-4-5-14-30-15-17-31(18-16-30)23-13-12-20-8-2-3-10-22(20)28-23/h2-3,6-10,12-13H,4-5,11,14-18,27H2,1H3.
What are the key properties of 3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one has a molecular weight of 442.57 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one is sourced from PubChem (CID 23155667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).