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

C21H26N4O — CID 171994060

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone
SMILESCc1nccnc1N1CCC(CC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H26N4O/c1-16-21(23-10-9-22-16)24-11-6-17(7-12-24)14-20(26)25-13-8-18-4-2-3-5-19(18)15-25/h2-5,9-10,17H,6-8,11-15H2,1H3
InChIKeyMYZSXMDNJJYMEJ-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.98
Rot. Bonds3

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone (PubChem CID 171994060) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone
PubChem CID171994060
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone
SMILESCc1nccnc1N1CCC(CC(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C21H26N4O/c1-16-21(23-10-9-22-16)24-11-6-17(7-12-24)14-20(26)25-13-8-18-4-2-3-5-19(18)15-25/h2-5,9-10,17H,6-8,11-15H2,1H3
InChIKeyMYZSXMDNJJYMEJ-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]ethanone
CID 171994804
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-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]ethanone
CID 171996345
2-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171995507
2-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171999613
1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 72884084
2-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 171995850
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-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-piperidin-4-ylethanone
CID 54910538
6-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-yl]methyl]morpholin-3-one
CID 171994377
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119669639

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone (CID 171994060) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone is Cc1nccnc1N1CCC(CC(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone?
The InChIKey is MYZSXMDNJJYMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-16-21(23-10-9-22-16)24-11-6-17(7-12-24)14-20(26)25-13-8-18-4-2-3-5-19(18)15-25/h2-5,9-10,17H,6-8,11-15H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone has a molecular weight of 350.47 g/mol, XLogP of 2.98, 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-(3-methylpyrazin-2-yl)piperidin-4-yl]ethanone is sourced from PubChem (CID 171994060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).