2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C16H20N2O3 — CID 173232159

IUPAC2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(C)CC(=O)C(=O)N1CCc2ccccc2C1C(N)=O
InChIInChI=1S/C16H20N2O3/c1-10(2)9-13(19)16(21)18-8-7-11-5-3-4-6-12(11)14(18)15(17)20/h3-6,10,14H,7-9H2,1-2H3,(H2,17,20)
InChIKeyLSJDZRNOSOWUIQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.21
Rot. Bonds4

About 2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 173232159) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID173232159
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(C)CC(=O)C(=O)N1CCc2ccccc2C1C(N)=O
InChIInChI=1S/C16H20N2O3/c1-10(2)9-13(19)16(21)18-8-7-11-5-3-4-6-12(11)14(18)15(17)20/h3-6,10,14H,7-9H2,1-2H3,(H2,17,20)
InChIKeyLSJDZRNOSOWUIQ-UHFFFAOYSA-N
XLogP1.21
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 173232159) is 2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(C)CC(=O)C(=O)N1CCc2ccccc2C1C(N)=O.
What is the InChIKey of 2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is LSJDZRNOSOWUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)9-13(19)16(21)18-8-7-11-5-3-4-6-12(11)14(18)15(17)20/h3-6,10,14H,7-9H2,1-2H3,(H2,17,20).
What are the key properties of 2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 173232159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).