[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone

C25H23N3O2 — CID 124954942

IUPAC[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1
InChIInChI=1S/C25H23N3O2/c29-25(23-21-11-5-4-10-19(21)13-14-26-23)28-15-7-6-12-22(28)24-27-17-20(30-24)16-18-8-2-1-3-9-18/h1-5,8-11,13-14,17,22H,6-7,12,15-16H2/t22-/m0/s1
InChIKeyFGCPXBQOMYQPOX-QFIPXVFZSA-N
MW397.48 g/mol
LogP5.18
Rot. Bonds4

About [(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone

[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 124954942) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID124954942
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1
InChIInChI=1S/C25H23N3O2/c29-25(23-21-11-5-4-10-19(21)13-14-26-23)28-15-7-6-12-22(28)24-27-17-20(30-24)16-18-8-2-1-3-9-18/h1-5,8-11,13-14,17,22H,6-7,12,15-16H2/t22-/m0/s1
InChIKeyFGCPXBQOMYQPOX-QFIPXVFZSA-N
XLogP5.18
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 110120604
[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-phenylmethanone
CID 124998094
[2-(5-benzyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-phenylmethanone
CID 110131433
[(2R)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 124972691
1-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 124949631
2-[2-[2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 110120619
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]methanone
CID 132767514
[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 124954588
1-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 124955389
6-[(2R)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 124969150
6-[(2R)-2-(5-benzyl-1,3-oxazol-2-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 125015418
1-[(2R)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 124951119

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone (CID 124954942) is [(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone is O=C(c1nccc2ccccc12)N1CCCC[C@H]1c1ncc(Cc2ccccc2)o1.
What is the InChIKey of [(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is FGCPXBQOMYQPOX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23N3O2/c29-25(23-21-11-5-4-10-19(21)13-14-26-23)28-15-7-6-12-22(28)24-27-17-20(30-24)16-18-8-2-1-3-9-18/h1-5,8-11,13-14,17,22H,6-7,12,15-16H2/t22-/m0/s1.
What are the key properties of [(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone?
[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 397.48 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 124954942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).