2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C22H31N3O2 — CID 162370427

IUPAC2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCC(=O)N2CCC(c3ccccc3)CC2)NC2CCCCC12
InChIInChI=1S/C22H31N3O2/c26-21(25-14-12-17(13-15-25)16-6-2-1-3-7-16)11-10-20-23-19-9-5-4-8-18(19)22(27)24-20/h1-3,6-7,17-20,23H,4-5,8-15H2,(H,24,27)
InChIKeySQNPCHIRBLLVNU-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.78
Rot. Bonds4

About 2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 162370427) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID162370427
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCC(=O)N2CCC(c3ccccc3)CC2)NC2CCCCC12
InChIInChI=1S/C22H31N3O2/c26-21(25-14-12-17(13-15-25)16-6-2-1-3-7-16)11-10-20-23-19-9-5-4-8-18(19)22(27)24-20/h1-3,6-7,17-20,23H,4-5,8-15H2,(H,24,27)
InChIKeySQNPCHIRBLLVNU-UHFFFAOYSA-N
XLogP2.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 162370427) is 2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CCC(=O)N2CCC(c3ccccc3)CC2)NC2CCCCC12.
What is the InChIKey of 2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is SQNPCHIRBLLVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c26-21(25-14-12-17(13-15-25)16-6-2-1-3-7-16)11-10-20-23-19-9-5-4-8-18(19)22(27)24-20/h1-3,6-7,17-20,23H,4-5,8-15H2,(H,24,27).
What are the key properties of 2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 369.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 162370427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).