3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one

C26H30N6O — CID 23155900

IUPAC3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESCc1cccc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c12
InChIInChI=1S/C26H30N6O/c1-19-7-6-10-22-25(19)26(33)32(27)24(29-22)11-4-5-14-30-15-17-31(18-16-30)23-13-12-20-8-2-3-9-21(20)28-23/h2-3,6-10,12-13H,4-5,11,14-18,27H2,1H3
InChIKeyRSUQRWJJGYXXCP-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.11
Rot. Bonds6

About 3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one

3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one (PubChem CID 23155900) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
PubChem CID23155900
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESCc1cccc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c12
InChIInChI=1S/C26H30N6O/c1-19-7-6-10-22-25(19)26(33)32(27)24(29-22)11-4-5-14-30-15-17-31(18-16-30)23-13-12-20-8-2-3-9-21(20)28-23/h2-3,6-10,12-13H,4-5,11,14-18,27H2,1H3
InChIKeyRSUQRWJJGYXXCP-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-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The IUPAC name of 3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one (CID 23155900) is 3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The canonical SMILES for 3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one is Cc1cccc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c12.
What is the InChIKey of 3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
The InChIKey is RSUQRWJJGYXXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-19-7-6-10-22-25(19)26(33)32(27)24(29-22)11-4-5-14-30-15-17-31(18-16-30)23-13-12-20-8-2-3-9-21(20)28-23/h2-3,6-10,12-13H,4-5,11,14-18,27H2,1H3.
What are the key properties of 3-amino-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one?
3-amino-5-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-5-methyl-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]quinazolin-4-one is sourced from PubChem (CID 23155900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).