2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate

C27H34N2O4 — CID 66648904

IUPAC2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate
SMILESCC(=O)OCC(C)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(C)ccc2c1=O
InChIInChI=1S/C27H34N2O4/c1-16-4-5-23-22(6-7-29(26(23)32)17(2)15-33-18(3)30)25(16)28-24(31)14-27-11-19-8-20(12-27)10-21(9-19)13-27/h4-7,17,19-21H,8-15H2,1-3H3,(H,28,31)
InChIKeyFXHCNXOJAWJPCD-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.98
Rot. Bonds6

About 2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate

2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate (PubChem CID 66648904) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate.

Molecular Properties

Compound Name2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate
PubChem CID66648904
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate
SMILESCC(=O)OCC(C)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(C)ccc2c1=O
InChIInChI=1S/C27H34N2O4/c1-16-4-5-23-22(6-7-29(26(23)32)17(2)15-33-18(3)30)25(16)28-24(31)14-27-11-19-8-20(12-27)10-21(9-19)13-27/h4-7,17,19-21H,8-15H2,1-3H3,(H,28,31)
InChIKeyFXHCNXOJAWJPCD-UHFFFAOYSA-N
XLogP4.98
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate?
The IUPAC name of 2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate (CID 66648904) is 2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate.
What is the SMILES notation for 2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate?
The canonical SMILES for 2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate is CC(=O)OCC(C)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(C)ccc2c1=O.
What is the InChIKey of 2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate?
The InChIKey is FXHCNXOJAWJPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-16-4-5-23-22(6-7-29(26(23)32)17(2)15-33-18(3)30)25(16)28-24(31)14-27-11-19-8-20(12-27)10-21(9-19)13-27/h4-7,17,19-21H,8-15H2,1-3H3,(H,28,31).
What are the key properties of 2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate?
2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate has a molecular weight of 450.58 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(1-adamantyl)acetyl]amino]-6-methyl-1-oxoisoquinolin-2-yl]propyl acetate is sourced from PubChem (CID 66648904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).