1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone

C26H29ClN2O — CID 159306632

IUPAC1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
SMILESCC1(C)CC(CC(=O)c2ccc(-c3ccc4cnccc4c3)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C26H29ClN2O/c1-25(2)14-17(15-26(3,4)29-25)11-24(30)20-7-8-22(23(27)13-20)19-5-6-21-16-28-10-9-18(21)12-19/h5-10,12-13,16-17,29H,11,14-15H2,1-4H3
InChIKeyLBZQVYBSIQBQPB-UHFFFAOYSA-N
MW420.98 g/mol
LogP6.68
Rot. Bonds4

About 1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone

1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone (PubChem CID 159306632) has the molecular formula C26H29ClN2O and a molecular weight of 420.98 g/mol. Its IUPAC name is 1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
PubChem CID159306632
Molecular FormulaC26H29ClN2O
Molecular Weight420.98 g/mol
Exact Mass420.20
IUPAC Name1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
SMILESCC1(C)CC(CC(=O)c2ccc(-c3ccc4cnccc4c3)c(Cl)c2)CC(C)(C)N1
InChIInChI=1S/C26H29ClN2O/c1-25(2)14-17(15-26(3,4)29-25)11-24(30)20-7-8-22(23(27)13-20)19-5-6-21-16-28-10-9-18(21)12-19/h5-10,12-13,16-17,29H,11,14-15H2,1-4H3
InChIKeyLBZQVYBSIQBQPB-UHFFFAOYSA-N
XLogP6.68
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.98
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-isoquinolin-5-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158959899
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridin-4-ylbenzonitrile
CID 159528984
1-[4-[(3-pyridin-3-ylphenoxy)methyl]phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 159234890
6-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]isoquinoline
CID 73293991
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile
CID 159133883
4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyridine-2-carbonitrile
CID 149195015
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;1-(4-phenoxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158271260
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile
CID 158066458
1-(4-quinolin-6-yloxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 160765326
1-[4-(3,4-dimethylphenoxy)phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 159311247
1-[4-(2-phenylethyl)phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 162127881
1-[3-chloro-4-(3-phenylpyrrolidin-1-yl)phenyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
CID 158302652

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone?
The IUPAC name of 1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone (CID 159306632) is 1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone is CC1(C)CC(CC(=O)c2ccc(-c3ccc4cnccc4c3)c(Cl)c2)CC(C)(C)N1.
What is the InChIKey of 1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone?
The InChIKey is LBZQVYBSIQBQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O/c1-25(2)14-17(15-26(3,4)29-25)11-24(30)20-7-8-22(23(27)13-20)19-5-6-21-16-28-10-9-18(21)12-19/h5-10,12-13,16-17,29H,11,14-15H2,1-4H3.
What are the key properties of 1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone?
1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone has a molecular weight of 420.98 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-isoquinolin-6-ylphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone is sourced from PubChem (CID 159306632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).