1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone

C22H28N4O — CID 171994804

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone
SMILESCc1cc(C)nc(N2CCC(CC(=O)N3CCc4ccccc4C3)CC2)n1
InChIInChI=1S/C22H28N4O/c1-16-13-17(2)24-22(23-16)25-10-7-18(8-11-25)14-21(27)26-12-9-19-5-3-4-6-20(19)15-26/h3-6,13,18H,7-12,14-15H2,1-2H3
InChIKeyUYUKXPTWXKFVQL-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.28
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone (PubChem CID 171994804) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone
PubChem CID171994804
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone
SMILESCc1cc(C)nc(N2CCC(CC(=O)N3CCc4ccccc4C3)CC2)n1
InChIInChI=1S/C22H28N4O/c1-16-13-17(2)24-22(23-16)25-10-7-18(8-11-25)14-21(27)26-12-9-19-5-3-4-6-20(19)15-26/h3-6,13,18H,7-12,14-15H2,1-2H3
InChIKeyUYUKXPTWXKFVQL-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]ethanone
CID 171994054
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone
CID 171994060
2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171999613
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]ethanone
CID 171994769
2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171995850
2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 66509632
2-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171995507
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
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119669639
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109323127

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone (CID 171994804) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone is Cc1cc(C)nc(N2CCC(CC(=O)N3CCc4ccccc4C3)CC2)n1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone?
The InChIKey is UYUKXPTWXKFVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-16-13-17(2)24-22(23-16)25-10-7-18(8-11-25)14-21(27)26-12-9-19-5-3-4-6-20(19)15-26/h3-6,13,18H,7-12,14-15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone has a molecular weight of 364.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone is sourced from PubChem (CID 171994804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).