2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C25H33N5O3 — CID 131954094

IUPAC2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(c3nnc(-c4ccccc4)o3)CC2)NC2CCCCC12
InChIInChI=1S/C25H33N5O3/c31-22(12-6-11-21-26-20-10-5-4-9-19(20)23(32)27-21)30-15-13-18(14-16-30)25-29-28-24(33-25)17-7-2-1-3-8-17/h1-3,7-8,18-21,26H,4-6,9-16H2,(H,27,32)
InChIKeyWGAKCJCSUKFKPW-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.22
Rot. Bonds6

About 2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 131954094) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID131954094
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(c3nnc(-c4ccccc4)o3)CC2)NC2CCCCC12
InChIInChI=1S/C25H33N5O3/c31-22(12-6-11-21-26-20-10-5-4-9-19(20)23(32)27-21)30-15-13-18(14-16-30)25-29-28-24(33-25)17-7-2-1-3-8-17/h1-3,7-8,18-21,26H,4-6,9-16H2,(H,27,32)
InChIKeyWGAKCJCSUKFKPW-UHFFFAOYSA-N
XLogP3.22
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[4-oxo-4-[4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954067
2-[4-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954078
2-[4-oxo-4-[4-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954068
2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]acetamide
CID 131954147
N-[4-(5-benzyl-1,3,4-oxadiazol-2-yl)cyclohexyl]-3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)propanamide
CID 131954188
6-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136929598
2-[4-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628963
7-methyl-2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136930802
2-methoxy-1-[(3S)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 51137734
2-[4-[4-[5-(furan-3-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90543234
2-cyclopentyl-5-phenyl-1,3,4-oxadiazole
CID 83382259
4-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 63382223

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 131954094) is 2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CCCC(=O)N2CCC(c3nnc(-c4ccccc4)o3)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is WGAKCJCSUKFKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c31-22(12-6-11-21-26-20-10-5-4-9-19(20)23(32)27-21)30-15-13-18(14-16-30)25-29-28-24(33-25)17-7-2-1-3-8-17/h1-3,7-8,18-21,26H,4-6,9-16H2,(H,27,32).
What are the key properties of 2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 451.57 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 131954094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).