ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C25H32N4O3 — CID 145409224

IUPACethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC.CC(=O)N1CCc2c(c(-c3cccc4c(CO)cncc34)nn2C2CCOCC2)C1
InChIInChI=1S/C23H26N4O3.C2H6/c1-15(29)26-8-5-22-21(13-26)23(25-27(22)17-6-9-30-10-7-17)19-4-2-3-18-16(14-28)11-24-12-20(18)19;1-2/h2-4,11-12,17,28H,5-10,13-14H2,1H3;1-2H3
InChIKeyXUKMHSFASDPKHL-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.87
Rot. Bonds3

About ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 145409224) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID145409224
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Nameethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC.CC(=O)N1CCc2c(c(-c3cccc4c(CO)cncc34)nn2C2CCOCC2)C1
InChIInChI=1S/C23H26N4O3.C2H6/c1-15(29)26-8-5-22-21(13-26)23(25-27(22)17-6-9-30-10-7-17)19-4-2-3-18-16(14-28)11-24-12-20(18)19;1-2/h2-4,11-12,17,28H,5-10,13-14H2,1H3;1-2H3
InChIKeyXUKMHSFASDPKHL-UHFFFAOYSA-N
XLogP3.87
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
CID 132186523
1-[3-(6-methylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132168907
4-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-1-methylpyrazole-3-carbonitrile
CID 132168917
1-[3-(6-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132169005
1-[3-(6-ethylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132169133
1-[3-[6-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132169397
1-[3-(4-chloroisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132169416
1-[3-isoquinolin-4-yl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132169466
1-[3-(4-ethylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132186451
1-[3-[5-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132186467
1-[3-(5-ethylisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132186468
1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 132186470

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 145409224) is ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC.CC(=O)N1CCc2c(c(-c3cccc4c(CO)cncc34)nn2C2CCOCC2)C1.
What is the InChIKey of ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is XUKMHSFASDPKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.C2H6/c1-15(29)26-8-5-22-21(13-26)23(25-27(22)17-6-9-30-10-7-17)19-4-2-3-18-16(14-28)11-24-12-20(18)19;1-2/h2-4,11-12,17,28H,5-10,13-14H2,1H3;1-2H3.
What are the key properties of ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 436.56 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[4-(hydroxymethyl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 145409224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).