2-[4-[4-[5-(4-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 131954069

IUPAC2-[4-[4-[5-(4-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
SMILESCOc1ccc(-c2nnc(C3CCN(C(=O)CCCC4NC(=O)C5CCCCC5N4)CC3)o2)cc1
InChIInChI=1S/C26H35N5O4/c1-34-19-11-9-17(10-12-19)25-29-30-26(35-25)18-13-15-31(16-14-18)23(32)8-4-7-22-27-21-6-3-2-5-20(21)24(33)28-22/h9-12,18,20-22,27H,2-8,13-16H2,1H3,(H,28,33)
InChIKeyOYYAWUYHKKVFJP-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.23
Rot. Bonds7

About 2-[4-[4-[5-(4-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-(4-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 131954069) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-[4-[5-(4-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-(4-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 CID131954069
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Name2-[4-[4-[5-(4-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
SMILESCOc1ccc(-c2nnc(C3CCN(C(=O)CCCC4NC(=O)C5CCCCC5N4)CC3)o2)cc1
InChIInChI=1S/C26H35N5O4/c1-34-19-11-9-17(10-12-19)25-29-30-26(35-25)18-13-15-31(16-14-18)23(32)8-4-7-22-27-21-6-3-2-5-20(21)24(33)28-22/h9-12,18,20-22,27H,2-8,13-16H2,1H3,(H,28,33)
InChIKeyOYYAWUYHKKVFJP-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-(4-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(4-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-(4-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 131954069) is 2-[4-[4-[5-(4-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-(4-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-(4-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 COc1ccc(-c2nnc(C3CCN(C(=O)CCCC4NC(=O)C5CCCCC5N4)CC3)o2)cc1.
What is the InChIKey of 2-[4-[4-[5-(4-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 OYYAWUYHKKVFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-34-19-11-9-17(10-12-19)25-29-30-26(35-25)18-13-15-31(16-14-18)23(32)8-4-7-22-27-21-6-3-2-5-20(21)24(33)28-22/h9-12,18,20-22,27H,2-8,13-16H2,1H3,(H,28,33).
What are the key properties of 2-[4-[4-[5-(4-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-(4-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-(4-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 131954069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).