2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide

C26H28N2O3 — CID 25063840

IUPAC2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(Cc3ccco3)ccc12
InChIInChI=1S/C26H28N2O3/c29-24(15-26-12-17-9-18(13-26)11-19(10-17)14-26)27-23-5-1-4-22-21(23)6-7-28(25(22)30)16-20-3-2-8-31-20/h1-8,17-19H,9-16H2,(H,27,29)
InChIKeyFRAQLFZTMJMGBY-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.19
Rot. Bonds5

About 2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 25063840) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID25063840
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(Cc3ccco3)ccc12
InChIInChI=1S/C26H28N2O3/c29-24(15-26-12-17-9-18(13-26)11-19(10-17)14-26)27-23-5-1-4-22-21(23)6-7-28(25(22)30)16-20-3-2-8-31-20/h1-8,17-19H,9-16H2,(H,27,29)
InChIKeyFRAQLFZTMJMGBY-UHFFFAOYSA-N
XLogP5.19
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide
CID 25063414
2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine
CID 158222665
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanoic acid
CID 24895050
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 24895029
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide
CID 24895047
N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 25063495
tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 25063660
2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide
CID 69065834
2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide
CID 69270959
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide;(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)-N-cyclopropylpropanamide;(2R)-N-cyclopropyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanoic acid
CID 162012537
2-(1-adamantyl)-N-[2-[4-(furan-2-ylmethylcarbamoylamino)anilino]-2-oxoethyl]acetamide
CID 29367404
2-(1-adamantyl)-N-(2-chlorophenyl)acetamide
CID 4563797

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide (CID 25063840) is 2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(Cc3ccco3)ccc12.
What is the InChIKey of 2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is FRAQLFZTMJMGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c29-24(15-26-12-17-9-18(13-26)11-19(10-17)14-26)27-23-5-1-4-22-21(23)6-7-28(25(22)30)16-20-3-2-8-31-20/h1-8,17-19H,9-16H2,(H,27,29).
What are the key properties of 2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 416.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 25063840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).