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

CID 24894836
CID 24894836
CID 24894837
CID 24894837
CID 25013922
CID 25013922
CID 650462
CID 650462
CID 9114061
CID 9114061
CID 49831240
CID 49831240
CID 49847956
CID 49847956
CID 49848203
CID 49848203
CID 49848460
CID 49848460
CID 145950935
CID 145950935
CID 24894921
CID 24894921
CID 24894922
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).