2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone

C21H22N4O2 — CID 56908568

IUPAC2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2nonc2c1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H22N4O2/c26-21(16-5-6-19-20(13-16)23-27-22-19)24-11-8-18(9-12-24)25-10-7-15-3-1-2-4-17(15)14-25/h1-6,13,18H,7-12,14H2
InChIKeyKNTUEMPUOZJPGF-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.89
Rot. Bonds2

About 2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone

2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone (PubChem CID 56908568) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
PubChem CID56908568
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2nonc2c1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H22N4O2/c26-21(16-5-6-19-20(13-16)23-27-22-19)24-11-8-18(9-12-24)25-10-7-15-3-1-2-4-17(15)14-25/h1-6,13,18H,7-12,14H2
InChIKeyKNTUEMPUOZJPGF-UHFFFAOYSA-N
XLogP2.89
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 70711968
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125129968
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 56911536
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 121153510
(4-chlorophenyl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]methanone
CID 124711067
[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70755584
3-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 3364678
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(4-methylquinolin-6-yl)methanone
CID 121153452
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 56913865
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 56910846
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone
CID 128709518

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of 2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone (CID 56908568) is 2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for 2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone is O=C(c1ccc2nonc2c1)N1CCC(N2CCc3ccccc3C2)CC1.
What is the InChIKey of 2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone?
The InChIKey is KNTUEMPUOZJPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(16-5-6-19-20(13-16)23-27-22-19)24-11-8-18(9-12-24)25-10-7-15-3-1-2-4-17(15)14-25/h1-6,13,18H,7-12,14H2.
What are the key properties of 2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone?
2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone has a molecular weight of 362.43 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazol-5-yl-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 56908568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).