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

C26H35N5O4 — CID 131954078

IUPAC2-[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
SMILESCOc1cccc(-c2nnc(C3CCN(C(=O)CCCC4NC(=O)C5CCCCC5N4)CC3)o2)c1
InChIInChI=1S/C26H35N5O4/c1-34-19-7-4-6-18(16-19)26-30-29-25(35-26)17-12-14-31(15-13-17)23(32)11-5-10-22-27-21-9-3-2-8-20(21)24(33)28-22/h4,6-7,16-17,20-22,27H,2-3,5,8-15H2,1H3,(H,28,33)
InChIKeyVNENBOXQLSPKCN-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.23
Rot. Bonds7

About 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

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 (PubChem CID 131954078) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID131954078
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Name2-[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
SMILESCOc1cccc(-c2nnc(C3CCN(C(=O)CCCC4NC(=O)C5CCCCC5N4)CC3)o2)c1
InChIInChI=1S/C26H35N5O4/c1-34-19-7-4-6-18(16-19)26-30-29-25(35-26)17-12-14-31(15-13-17)23(32)11-5-10-22-27-21-9-3-2-8-20(21)24(33)28-22/h4,6-7,16-17,20-22,27H,2-3,5,8-15H2,1H3,(H,28,33)
InChIKeyVNENBOXQLSPKCN-UHFFFAOYSA-N
XLogP3.23
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-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
cyclopropyl-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 99963492
1-[(3R)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 99963843
1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 99963379
2-(3-methoxyphenyl)-5-piperidin-4-yl-1,3,4-oxadiazole
CID 22308678
1-[4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 159726527
1-[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]decan-1-one
CID 3309254
2-[4-[4-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628963
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]-1-piperidin-1-ylethanone
CID 4135331
3-methoxy-1-[4-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]propan-1-one
CID 92610969

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-c2nnc(C3CCN(C(=O)CCCC4NC(=O)C5CCCCC5N4)CC3)o2)c1.
What is the InChIKey of 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?
The InChIKey is VNENBOXQLSPKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-34-19-7-4-6-18(16-19)26-30-29-25(35-26)17-12-14-31(15-13-17)23(32)11-5-10-22-27-21-9-3-2-8-20(21)24(33)28-22/h4,6-7,16-17,20-22,27H,2-3,5,8-15H2,1H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 481.60 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131954078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).