6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one

C21H24N4O2 — CID 51353313

IUPAC6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one
SMILESCc1ccc(-c2nc3ccc(N4CCN5CCC4CC5)cc3c(=O)n2C)o1
InChIInChI=1S/C21H24N4O2/c1-14-3-6-19(27-14)20-22-18-5-4-16(13-17(18)21(26)23(20)2)25-12-11-24-9-7-15(25)8-10-24/h3-6,13,15H,7-12H2,1-2H3
InChIKeyDKKCIKIHSAKYJU-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.79
Rot. Bonds2

About 6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one

6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one (PubChem CID 51353313) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one
PubChem CID51353313
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one
SMILESCc1ccc(-c2nc3ccc(N4CCN5CCC4CC5)cc3c(=O)n2C)o1
InChIInChI=1S/C21H24N4O2/c1-14-3-6-19(27-14)20-22-18-5-4-16(13-17(18)21(26)23(20)2)25-12-11-24-9-7-15(25)8-10-24/h3-6,13,15H,7-12H2,1-2H3
InChIKeyDKKCIKIHSAKYJU-UHFFFAOYSA-N
XLogP2.79
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one?
The IUPAC name of 6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one (CID 51353313) is 6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one?
The canonical SMILES for 6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one is Cc1ccc(-c2nc3ccc(N4CCN5CCC4CC5)cc3c(=O)n2C)o1.
What is the InChIKey of 6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one?
The InChIKey is DKKCIKIHSAKYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-3-6-19(27-14)20-22-18-5-4-16(13-17(18)21(26)23(20)2)25-12-11-24-9-7-15(25)8-10-24/h3-6,13,15H,7-12H2,1-2H3.
What are the key properties of 6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one?
6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one has a molecular weight of 364.45 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-methyl-2-(5-methylfuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 51353313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).