N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide

C30H34N2O2 — CID 25063495

IUPACN-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide
SMILESCC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c(=O)n(Cc5ccccc5)ccc14)(C3)C2
InChIInChI=1S/C30H34N2O2/c1-28-13-22-14-29(2,18-28)20-30(15-22,19-28)16-26(33)31-25-10-6-9-24-23(25)11-12-32(27(24)34)17-21-7-4-3-5-8-21/h3-12,22H,13-20H2,1-2H3,(H,31,33)
InChIKeyYAWSXSXZEQDBCR-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.38
Rot. Bonds5

About N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide

N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide (PubChem CID 25063495) has the molecular formula C30H34N2O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide.

Molecular Properties

Compound NameN-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide
PubChem CID25063495
Molecular FormulaC30H34N2O2
Molecular Weight454.61 g/mol
Exact Mass454.26
IUPAC NameN-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide
SMILESCC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c(=O)n(Cc5ccccc5)ccc14)(C3)C2
InChIInChI=1S/C30H34N2O2/c1-28-13-22-14-29(2,18-28)20-30(15-22,19-28)16-26(33)31-25-10-6-9-24-23(25)11-12-32(27(24)34)17-21-7-4-3-5-8-21/h3-12,22H,13-20H2,1-2H3,(H,31,33)
InChIKeyYAWSXSXZEQDBCR-UHFFFAOYSA-N
XLogP6.38
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide?
The IUPAC name of N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide (CID 25063495) is N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide.
What is the SMILES notation for N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide?
The canonical SMILES for N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide is CC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c(=O)n(Cc5ccccc5)ccc14)(C3)C2.
What is the InChIKey of N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide?
The InChIKey is YAWSXSXZEQDBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2/c1-28-13-22-14-29(2,18-28)20-30(15-22,19-28)16-26(33)31-25-10-6-9-24-23(25)11-12-32(27(24)34)17-21-7-4-3-5-8-21/h3-12,22H,13-20H2,1-2H3,(H,31,33).
What are the key properties of N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide?
N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide has a molecular weight of 454.61 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide is sourced from PubChem (CID 25063495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).