2-[4-oxo-4-[4-(5-pyridin-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

C24H32N6O3 — CID 131954066

IUPAC2-[4-oxo-4-[4-(5-pyridin-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
SMILESO=C1NC(CCCC(=O)N2CCC(c3nnc(-c4ccccn4)o3)CC2)NC2CCCCC12
InChIInChI=1S/C24H32N6O3/c31-21(10-5-9-20-26-18-7-2-1-6-17(18)22(32)27-20)30-14-11-16(12-15-30)23-28-29-24(33-23)19-8-3-4-13-25-19/h3-4,8,13,16-18,20,26H,1-2,5-7,9-12,14-15H2,(H,27,32)
InChIKeyWDWIQSHMAZZPQA-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.61
Rot. Bonds6

About 2-[4-oxo-4-[4-(5-pyridin-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

2-[4-oxo-4-[4-(5-pyridin-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 (PubChem CID 131954066) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[4-oxo-4-[4-(5-pyridin-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.

Molecular Properties

Compound Name2-[4-oxo-4-[4-(5-pyridin-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
PubChem CID131954066
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name2-[4-oxo-4-[4-(5-pyridin-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
SMILESO=C1NC(CCCC(=O)N2CCC(c3nnc(-c4ccccn4)o3)CC2)NC2CCCCC12
InChIInChI=1S/C24H32N6O3/c31-21(10-5-9-20-26-18-7-2-1-6-17(18)22(32)27-20)30-14-11-16(12-15-30)23-28-29-24(33-23)19-8-3-4-13-25-19/h3-4,8,13,16-18,20,26H,1-2,5-7,9-12,14-15H2,(H,27,32)
InChIKeyWDWIQSHMAZZPQA-UHFFFAOYSA-N
XLogP2.61
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-oxo-4-[4-(5-pyridin-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 with MolForge

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Launch Full Analysis

Related Compounds

US11306078, Example 3.012
CID 141678048
4-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]butanamide
CID 131954087
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-pyridin-4-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 131954073
3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-N-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
CID 131954180
3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-N-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
CID 131954181
3-(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)-N-[4-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
CID 131954185
2-Phenyl-1-{4-[5-(pyridin-2-YL)-1,3,4-oxadiazol-2-YL]piperidin-1-YL}ethanone
CID 92574380
2-Cyclopentyl-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]ethanone
CID 92577764
1-{4-[5-(Pyridin-2-YL)-1,3,4-oxadiazol-2-YL]piperidin-1-YL}-2-(pyridin-3-YL)ethanone
CID 92577770
2-{5-[1-(Cyclohexylmethyl)piperidin-3-YL]-1,3,4-oxadiazol-2-YL}pyridine
CID 110243060
US10787435, Example 020
CID 155921917

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[4-(5-pyridin-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?
The IUPAC name of 2-[4-oxo-4-[4-(5-pyridin-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 131954066) is 2-[4-oxo-4-[4-(5-pyridin-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.
What is the SMILES notation for 2-[4-oxo-4-[4-(5-pyridin-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?
The canonical SMILES for 2-[4-oxo-4-[4-(5-pyridin-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 is O=C1NC(CCCC(=O)N2CCC(c3nnc(-c4ccccn4)o3)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-oxo-4-[4-(5-pyridin-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?
The InChIKey is WDWIQSHMAZZPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c31-21(10-5-9-20-26-18-7-2-1-6-17(18)22(32)27-20)30-14-11-16(12-15-30)23-28-29-24(33-23)19-8-3-4-13-25-19/h3-4,8,13,16-18,20,26H,1-2,5-7,9-12,14-15H2,(H,27,32).
What are the key properties of 2-[4-oxo-4-[4-(5-pyridin-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?
2-[4-oxo-4-[4-(5-pyridin-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 has a molecular weight of 452.56 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[4-(5-pyridin-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 is sourced from PubChem (CID 131954066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).