2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

C26H34N2O3 — CID 24894840

IUPAC2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCC(C)C(CO)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C26H34N2O3/c1-16(2)23(15-29)28-7-6-20-21(25(28)31)4-3-5-22(20)27-24(30)14-26-11-17-8-18(12-26)10-19(9-17)13-26/h3-7,16-19,23,29H,8-15H2,1-2H3,(H,27,30)
InChIKeyATAYILSOPBDUTC-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.74
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 24894840) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID24894840
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCC(C)C(CO)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C26H34N2O3/c1-16(2)23(15-29)28-7-6-20-21(25(28)31)4-3-5-22(20)27-24(30)14-26-11-17-8-18(12-26)10-19(9-17)13-26/h3-7,16-19,23,29H,8-15H2,1-2H3,(H,27,30)
InChIKeyATAYILSOPBDUTC-UHFFFAOYSA-N
XLogP4.74
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 24894837
2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
CID 24894836
(R)-2-(3-fluoro-4-(trifluoromethyl)phenyl)-N-(2-(1-hydroxypropan-2-yl)-6-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)acetamide
CID 25013922
1-(2-Hydroxy-ethylamino)-3-methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 650462
3-[[2-(1-adamantyl)acetyl]amino]-N,N-diethylbenzamide
CID 9114061
3-[ethyl(2-methylpropanoyl)amino]-N-[(2S)-1-hydroxypropan-2-yl]-5-(4-methylphenyl)benzamide
CID 49831240
3-[ethyl(3-methylbutanoyl)amino]-N-(1-hydroxypropan-2-yl)-5-(4-methylphenyl)benzamide
CID 49847956
N-[(2S)-1-hydroxypropan-2-yl]-3-[methyl(2-methylpropanoyl)amino]-5-(4-methylphenyl)benzamide
CID 49848203
N-[(2S)-1-hydroxypropan-2-yl]-3-[methyl(2-methylbutanoyl)amino]-5-(4-methylphenyl)benzamide
CID 49848460
3-[3-(aminomethyl)phenyl]-5-(3-methylbutanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 145950935
2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
CID 24894921
2-(1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
CID 24894922

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (CID 24894840) is 2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is CC(C)C(CO)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O.
What is the InChIKey of 2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is ATAYILSOPBDUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-16(2)23(15-29)28-7-6-20-21(25(28)31)4-3-5-22(20)27-24(30)14-26-11-17-8-18(12-26)10-19(9-17)13-26/h3-7,16-19,23,29H,8-15H2,1-2H3,(H,27,30).
What are the key properties of 2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 422.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-(1-hydroxy-3-methylbutan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 24894840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).