2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one

C46H52N8O5 — CID 159017474

IUPAC2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CCN(C5COC5)CC4)cc3c2)cn1.Cn1cc(-c2ccc3cnc(CC(=O)C4CCNCC4)cc3c2)cn1.O=C1COC1
InChIInChI=1S/C23H26N4O2.C20H22N4O.C3H4O2/c1-26-13-20(12-25-26)17-2-3-18-11-24-21(9-19(18)8-17)10-23(28)16-4-6-27(7-5-16)22-14-29-15-22;1-24-13-18(12-23-24)15-2-3-16-11-22-19(9-17(16)8-15)10-20(25)14-4-6-21-7-5-14;4-3-1-5-2-3/h2-3,8-9,11-13,16,22H,4-7,10,14-15H2,1H3;2-3,8-9,11-14,21H,4-7,10H2,1H3;1-2H2
InChIKeyJTGRVYFWORNSJA-UHFFFAOYSA-N
MW796.97 g/mol
LogP5.19
Rot. Bonds9

About 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one (PubChem CID 159017474) has the molecular formula C46H52N8O5 and a molecular weight of 796.97 g/mol. Its IUPAC name is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one.

Molecular Properties

Compound Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one
PubChem CID159017474
Molecular FormulaC46H52N8O5
Molecular Weight796.97 g/mol
Exact Mass796.41
IUPAC Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CCN(C5COC5)CC4)cc3c2)cn1.Cn1cc(-c2ccc3cnc(CC(=O)C4CCNCC4)cc3c2)cn1.O=C1COC1
InChIInChI=1S/C23H26N4O2.C20H22N4O.C3H4O2/c1-26-13-20(12-25-26)17-2-3-18-11-24-21(9-19(18)8-17)10-23(28)16-4-6-27(7-5-16)22-14-29-15-22;1-24-13-18(12-23-24)15-2-3-16-11-22-19(9-17(16)8-15)10-20(25)14-4-6-21-7-5-14;4-3-1-5-2-3/h2-3,8-9,11-13,16,22H,4-7,10,14-15H2,1H3;2-3,8-9,11-14,21H,4-7,10H2,1H3;1-2H2
InChIKeyJTGRVYFWORNSJA-UHFFFAOYSA-N
XLogP5.19
TPSA146.36 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.97
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-Fluoro-1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 159602400
N-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetyl]piperidine-4-carboxamide
CID 140816372
1-[(3S)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one
CID 146729483
1-[(3R)-3-methylmorpholin-4-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one
CID 146729484
2-[6-(1-Methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)azetidin-3-yl]ethanone
CID 146762259
1-[1-(oxetan-3-yl)piperidin-4-yl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 146823372
1-[1-(1-Methylpiperidin-4-yl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 146834616
2-[6-(1-Methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone
CID 146915396
2-[6-[1-Methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone
CID 147041908
2-[6-(1-Methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-morpholin-4-ylcyclohexyl)ethanone
CID 147231594
2-[6-[1-Methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-piperidin-4-ylethanone
CID 147256391
2-[6-(1-Methylpyrazol-4-yl)isoquinolin-3-yl]-1-(3-morpholin-4-ylcyclobutyl)ethanone
CID 147308699

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one?
The IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one (CID 159017474) is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one.
What is the SMILES notation for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one?
The canonical SMILES for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one is Cn1cc(-c2ccc3cnc(CC(=O)C4CCN(C5COC5)CC4)cc3c2)cn1.Cn1cc(-c2ccc3cnc(CC(=O)C4CCNCC4)cc3c2)cn1.O=C1COC1.
What is the InChIKey of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one?
The InChIKey is JTGRVYFWORNSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.C20H22N4O.C3H4O2/c1-26-13-20(12-25-26)17-2-3-18-11-24-21(9-19(18)8-17)10-23(28)16-4-6-27(7-5-16)22-14-29-15-22;1-24-13-18(12-23-24)15-2-3-16-11-22-19(9-17(16)8-15)10-20(25)14-4-6-21-7-5-14;4-3-1-5-2-3/h2-3,8-9,11-13,16,22H,4-7,10,14-15H2,1H3;2-3,8-9,11-14,21H,4-7,10H2,1H3;1-2H2.
What are the key properties of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one?
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one has a molecular weight of 796.97 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-piperidin-4-ylethanone;oxetan-3-one is sourced from PubChem (CID 159017474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).