3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one

C20H22N4O2 — CID 167956245

IUPAC3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
SMILESCC(C)Cc1ccc(-c2nc(-c3cc4c([nH]c3=O)CCNC4)no2)cc1
InChIInChI=1S/C20H22N4O2/c1-12(2)9-13-3-5-14(6-4-13)20-23-18(24-26-20)16-10-15-11-21-8-7-17(15)22-19(16)25/h3-6,10,12,21H,7-9,11H2,1-2H3,(H,22,25)
InChIKeyYDZMNLGKLZGCSU-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.94
Rot. Bonds4

About 3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one

3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one (PubChem CID 167956245) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
PubChem CID167956245
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
SMILESCC(C)Cc1ccc(-c2nc(-c3cc4c([nH]c3=O)CCNC4)no2)cc1
InChIInChI=1S/C20H22N4O2/c1-12(2)9-13-3-5-14(6-4-13)20-23-18(24-26-20)16-10-15-11-21-8-7-17(15)22-19(16)25/h3-6,10,12,21H,7-9,11H2,1-2H3,(H,22,25)
InChIKeyYDZMNLGKLZGCSU-UHFFFAOYSA-N
XLogP2.94
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(2-cyclopentyl-1-fluoroethyl)-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
CID 167902752
2-methylpropyl 4-[3-(2-oxo-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 166355619
fluoro-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 141345284
[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]methanol
CID 141194690
3-[5-[1-(benzenesulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one
CID 166355547
ethyl 4-[4-[3-(2-oxo-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 166355635
3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole
CID 90356118
1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
CID 10363916
[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol
CID 68649097
3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-(1-propan-2-ylindol-5-yl)-1,2,4-oxadiazole;hydrochloride
CID 131744990
5-(1-propan-2-ylindol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 90355954
3-[4-(2H-azet-1-ylmethyl)-3-bromophenyl]-5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
CID 141345286

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one?
The IUPAC name of 3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one (CID 167956245) is 3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one?
The canonical SMILES for 3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one is CC(C)Cc1ccc(-c2nc(-c3cc4c([nH]c3=O)CCNC4)no2)cc1.
What is the InChIKey of 3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one?
The InChIKey is YDZMNLGKLZGCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12(2)9-13-3-5-14(6-4-13)20-23-18(24-26-20)16-10-15-11-21-8-7-17(15)22-19(16)25/h3-6,10,12,21H,7-9,11H2,1-2H3,(H,22,25).
What are the key properties of 3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one?
3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one has a molecular weight of 350.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-5,6,7,8-tetrahydro-1H-1,6-naphthyridin-2-one is sourced from PubChem (CID 167956245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).