3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one

C21H25NO3 — CID 169414160

IUPAC3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCc3ccccc3C2)c(=O)o1
InChIInChI=1S/C21H25NO3/c1-4-7-14(2)18-12-15(3)19(21(24)25-18)20(23)22-11-10-16-8-5-6-9-17(16)13-22/h5-6,8-9,12,14H,4,7,10-11,13H2,1-3H3
InChIKeyCXFOZBNKSLEOHK-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.05
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one (PubChem CID 169414160) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one
PubChem CID169414160
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one
SMILESCCCC(C)c1cc(C)c(C(=O)N2CCc3ccccc3C2)c(=O)o1
InChIInChI=1S/C21H25NO3/c1-4-7-14(2)18-12-15(3)19(21(24)25-18)20(23)22-11-10-16-8-5-6-9-17(16)13-22/h5-6,8-9,12,14H,4,7,10-11,13H2,1-3H3
InChIKeyCXFOZBNKSLEOHK-UHFFFAOYSA-N
XLogP4.05
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one (CID 169414160) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one is CCCC(C)c1cc(C)c(C(=O)N2CCc3ccccc3C2)c(=O)o1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one?
The InChIKey is CXFOZBNKSLEOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-4-7-14(2)18-12-15(3)19(21(24)25-18)20(23)22-11-10-16-8-5-6-9-17(16)13-22/h5-6,8-9,12,14H,4,7,10-11,13H2,1-3H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one?
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one has a molecular weight of 339.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-6-pentan-2-ylpyran-2-one is sourced from PubChem (CID 169414160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).