3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one

C20H22N6O2 — CID 126850611

IUPAC3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one
SMILESO=C(CCn1cnc2ccccc2c1=O)N1C2CCC1CC(n1ccnn1)C2
InChIInChI=1S/C20H22N6O2/c27-19(7-9-24-13-21-18-4-2-1-3-17(18)20(24)28)26-14-5-6-15(26)12-16(11-14)25-10-8-22-23-25/h1-4,8,10,13-16H,5-7,9,11-12H2
InChIKeyZTZDBHPAFVQCPB-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.77
Rot. Bonds4

About 3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one

3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one (PubChem CID 126850611) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one
PubChem CID126850611
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one
SMILESO=C(CCn1cnc2ccccc2c1=O)N1C2CCC1CC(n1ccnn1)C2
InChIInChI=1S/C20H22N6O2/c27-19(7-9-24-13-21-18-4-2-1-3-17(18)20(24)28)26-14-5-6-15(26)12-16(11-14)25-10-8-22-23-25/h1-4,8,10,13-16H,5-7,9,11-12H2
InChIKeyZTZDBHPAFVQCPB-UHFFFAOYSA-N
XLogP1.77
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one with MolForge

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Related Compounds

3-[3-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]quinazolin-4-one
CID 129373882
3-[2-oxo-2-(3-pyrazol-1-yl-8-azabicyclo[3.2.1]octan-8-yl)ethyl]quinazolin-4-one
CID 134161536
3-[3-oxo-3-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propyl]quinazolin-4-one
CID 121186033
5,6-dimethyl-3-[2-oxo-2-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyrimidin-4-one
CID 126852253
3-(3-oxo-3-piperidin-1-ylpropyl)quinazolin-4-one
CID 4974516
3-[3-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124698567
3-[3-[(2S)-2-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 95577677
3-[3-[4-(1-methylimidazol-2-yl)sulfonylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 121152128
3-(3-oxo-3-piperazin-1-ylpropyl)quinazolin-4-one;hydrochloride
CID 119402237
3-[3-oxo-3-(2-phenylpyrrolidin-1-yl)propyl]quinazolin-4-one
CID 51319060
3-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 4900240
3-[3-oxo-3-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one
CID 86264936

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one?
The IUPAC name of 3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one (CID 126850611) is 3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one?
The canonical SMILES for 3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one is O=C(CCn1cnc2ccccc2c1=O)N1C2CCC1CC(n1ccnn1)C2.
What is the InChIKey of 3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one?
The InChIKey is ZTZDBHPAFVQCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c27-19(7-9-24-13-21-18-4-2-1-3-17(18)20(24)28)26-14-5-6-15(26)12-16(11-14)25-10-8-22-23-25/h1-4,8,10,13-16H,5-7,9,11-12H2.
What are the key properties of 3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one?
3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one has a molecular weight of 378.44 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 126850611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).