2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C23H25N3O2 — CID 171999613

IUPAC2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CC1CCN(c2nc3ccccc3o2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H25N3O2/c27-22(26-14-11-18-5-1-2-6-19(18)16-26)15-17-9-12-25(13-10-17)23-24-20-7-3-4-8-21(20)28-23/h1-8,17H,9-16H2
InChIKeyPCGKGDXZUCHPRQ-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.02
Rot. Bonds3

About 2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 171999613) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID171999613
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CC1CCN(c2nc3ccccc3o2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C23H25N3O2/c27-22(26-14-11-18-5-1-2-6-19(18)16-26)15-17-9-12-25(13-10-17)23-24-20-7-3-4-8-21(20)28-23/h1-8,17H,9-16H2
InChIKeyPCGKGDXZUCHPRQ-UHFFFAOYSA-N
XLogP4.02
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone
CID 171994804
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethanone;dihydrochloride
CID 119879851
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
CID 171994769
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone
CID 171994060
2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171995850
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]ethanone
CID 171994054
2-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171995507
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-benzylurea
CID 121109523
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]ethanone
CID 171998439
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]ethanone
CID 171996345

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 171999613) is 2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CC1CCN(c2nc3ccccc3o2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is PCGKGDXZUCHPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c27-22(26-14-11-18-5-1-2-6-19(18)16-26)15-17-9-12-25(13-10-17)23-24-20-7-3-4-8-21(20)28-23/h1-8,17H,9-16H2.
What are the key properties of 2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 375.47 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 171999613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).