2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one

C13H21N3O — CID 5245798

IUPAC2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
SMILESO=C1NC(C2CCCCN2)=NC2CCCCC12
InChIInChI=1S/C13H21N3O/c17-13-9-5-1-2-6-10(9)15-12(16-13)11-7-3-4-8-14-11/h9-11,14H,1-8H2,(H,15,16,17)
InChIKeyOUPQKHPCDMEKHR-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.22
Rot. Bonds1

About 2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one

2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one (PubChem CID 5245798) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
PubChem CID5245798
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
SMILESO=C1NC(C2CCCCN2)=NC2CCCCC12
InChIInChI=1S/C13H21N3O/c17-13-9-5-1-2-6-10(9)15-12(16-13)11-7-3-4-8-14-11/h9-11,14H,1-8H2,(H,15,16,17)
InChIKeyOUPQKHPCDMEKHR-UHFFFAOYSA-N
XLogP1.22
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one?
The IUPAC name of 2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one (CID 5245798) is 2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one is O=C1NC(C2CCCCN2)=NC2CCCCC12.
What is the InChIKey of 2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one?
The InChIKey is OUPQKHPCDMEKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c17-13-9-5-1-2-6-10(9)15-12(16-13)11-7-3-4-8-14-11/h9-11,14H,1-8H2,(H,15,16,17).
What are the key properties of 2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one?
2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one has a molecular weight of 235.33 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-2-yl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one is sourced from PubChem (CID 5245798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).