2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one

C25H27N5O3 — CID 167472985

IUPAC2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one
SMILESCn1ncc2cc(Nc3cccc4ccn(CC(=O)N5CCC(C)(O)CC5)c(=O)c34)ccc21
InChIInChI=1S/C25H27N5O3/c1-25(33)9-12-29(13-10-25)22(31)16-30-11-8-17-4-3-5-20(23(17)24(30)32)27-19-6-7-21-18(14-19)15-26-28(21)2/h3-8,11,14-15,27,33H,9-10,12-13,16H2,1-2H3
InChIKeyUJIOBQUJCFPSPU-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.01
Rot. Bonds4

About 2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one

2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one (PubChem CID 167472985) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one
PubChem CID167472985
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one
SMILESCn1ncc2cc(Nc3cccc4ccn(CC(=O)N5CCC(C)(O)CC5)c(=O)c34)ccc21
InChIInChI=1S/C25H27N5O3/c1-25(33)9-12-29(13-10-25)22(31)16-30-11-8-17-4-3-5-20(23(17)24(30)32)27-19-6-7-21-18(14-19)15-26-28(21)2/h3-8,11,14-15,27,33H,9-10,12-13,16H2,1-2H3
InChIKeyUJIOBQUJCFPSPU-UHFFFAOYSA-N
XLogP3.01
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one with MolForge

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Related Compounds

fluoromethane;8-[(1-methylindazol-5-yl)amino]-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 167472844
2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetic acid
CID 167472846
2-[2-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one
CID 167472825
2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 167473060
8-[(7-fluoro-1-methylindazol-5-yl)amino]-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 167472995
N-[3-(2-aminopropan-2-yl)phenyl]-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide
CID 167472881
ethane;methyl 5-[[2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetyl]amino]pyridine-3-carboxylate
CID 167472944
(E)-2-methoxybut-2-ene;N-(5-methoxy-3-pyridinyl)-2-[8-[(1-methylindazol-5-yl)amino]-1-oxoisoquinolin-2-yl]acetamide
CID 167472918
ethane;2-[8-[(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 167473063
2-[8-[(3-methyl-2H-indazol-5-yl)amino]-1-oxoisoquinolin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 167472963
2-[8-[[1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-5-yl]amino]-1-oxoisoquinolin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
CID 167472852
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyrazol-1-ylethanone
CID 80707191

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one?
The IUPAC name of 2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one (CID 167472985) is 2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one.
What is the SMILES notation for 2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one?
The canonical SMILES for 2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one is Cn1ncc2cc(Nc3cccc4ccn(CC(=O)N5CCC(C)(O)CC5)c(=O)c34)ccc21.
What is the InChIKey of 2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one?
The InChIKey is UJIOBQUJCFPSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-25(33)9-12-29(13-10-25)22(31)16-30-11-8-17-4-3-5-20(23(17)24(30)32)27-19-6-7-21-18(14-19)15-26-28(21)2/h3-8,11,14-15,27,33H,9-10,12-13,16H2,1-2H3.
What are the key properties of 2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one?
2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one has a molecular weight of 445.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-8-[(1-methylindazol-5-yl)amino]isoquinolin-1-one is sourced from PubChem (CID 167472985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).