2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone

C25H23N3O — CID 159117959

IUPAC2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccc5c(c4)CCCC5)cc3c2)cn1
InChIInChI=1S/C25H23N3O/c1-28-16-23(15-27-28)19-7-9-21-14-26-24(12-22(21)11-19)13-25(29)20-8-6-17-4-2-3-5-18(17)10-20/h6-12,14-16H,2-5,13H2,1H3
InChIKeyPLBJMKBSRFNBAO-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.94
Rot. Bonds4

About 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone (PubChem CID 159117959) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone.

Molecular Properties

Compound Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
PubChem CID159117959
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccc5c(c4)CCCC5)cc3c2)cn1
InChIInChI=1S/C25H23N3O/c1-28-16-23(15-27-28)19-7-9-21-14-26-24(12-22(21)11-19)13-25(29)20-8-6-17-4-2-3-5-18(17)10-20/h6-12,14-16H,2-5,13H2,1H3
InChIKeyPLBJMKBSRFNBAO-UHFFFAOYSA-N
XLogP4.94
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
The IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone (CID 159117959) is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone.
What is the SMILES notation for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
The canonical SMILES for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4ccc5c(c4)CCCC5)cc3c2)cn1.
What is the InChIKey of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
The InChIKey is PLBJMKBSRFNBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-28-16-23(15-27-28)19-7-9-21-14-26-24(12-22(21)11-19)13-25(29)20-8-6-17-4-2-3-5-18(17)10-20/h6-12,14-16H,2-5,13H2,1H3.
What are the key properties of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone?
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone has a molecular weight of 381.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone is sourced from PubChem (CID 159117959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).