2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide

C28H34N2O3 — CID 70993284

IUPAC2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCC12C=C3CC(C1)CC(CC(=O)Nc1cccc4c(=O)n(CC5CCOCC5)ccc14)(C3)C2
InChIInChI=1S/C28H34N2O3/c1-27-12-20-11-21(13-27)15-28(14-20,18-27)16-25(31)29-24-4-2-3-23-22(24)5-8-30(26(23)32)17-19-6-9-33-10-7-19/h2-5,8,12,19,21H,6-7,9-11,13-18H2,1H3,(H,29,31)
InChIKeyQUHRCFOAPGKMGE-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.28
Rot. Bonds5

About 2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide

2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 70993284) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID70993284
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCC12C=C3CC(C1)CC(CC(=O)Nc1cccc4c(=O)n(CC5CCOCC5)ccc14)(C3)C2
InChIInChI=1S/C28H34N2O3/c1-27-12-20-11-21(13-27)15-28(14-20,18-27)16-25(31)29-24-4-2-3-23-22(24)5-8-30(26(23)32)17-19-6-9-33-10-7-19/h2-5,8,12,19,21H,6-7,9-11,13-18H2,1H3,(H,29,31)
InChIKeyQUHRCFOAPGKMGE-UHFFFAOYSA-N
XLogP5.28
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide (CID 70993284) is 2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide is CC12C=C3CC(C1)CC(CC(=O)Nc1cccc4c(=O)n(CC5CCOCC5)ccc14)(C3)C2.
What is the InChIKey of 2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is QUHRCFOAPGKMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-27-12-20-11-21(13-27)15-28(14-20,18-27)16-25(31)29-24-4-2-3-23-22(24)5-8-30(26(23)32)17-19-6-9-33-10-7-19/h2-5,8,12,19,21H,6-7,9-11,13-18H2,1H3,(H,29,31).
What are the key properties of 2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide?
2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 446.59 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 70993284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).