1-(5-methylisoquinolin-4-yl)heptane-1,6-dione

C17H19NO2 — CID 118581284

IUPAC1-(5-methylisoquinolin-4-yl)heptane-1,6-dione
SMILESCC(=O)CCCCC(=O)c1cncc2cccc(C)c12
InChIInChI=1S/C17H19NO2/c1-12-6-5-8-14-10-18-11-15(17(12)14)16(20)9-4-3-7-13(2)19/h5-6,8,10-11H,3-4,7,9H2,1-2H3
InChIKeyUPWFNVPXRHBWSB-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.88
Rot. Bonds6

About 1-(5-methylisoquinolin-4-yl)heptane-1,6-dione

1-(5-methylisoquinolin-4-yl)heptane-1,6-dione (PubChem CID 118581284) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(5-methylisoquinolin-4-yl)heptane-1,6-dione.

Molecular Properties

Compound Name1-(5-methylisoquinolin-4-yl)heptane-1,6-dione
PubChem CID118581284
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-(5-methylisoquinolin-4-yl)heptane-1,6-dione
SMILESCC(=O)CCCCC(=O)c1cncc2cccc(C)c12
InChIInChI=1S/C17H19NO2/c1-12-6-5-8-14-10-18-11-15(17(12)14)16(20)9-4-3-7-13(2)19/h5-6,8,10-11H,3-4,7,9H2,1-2H3
InChIKeyUPWFNVPXRHBWSB-UHFFFAOYSA-N
XLogP3.88
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(5-methylisoquinolin-4-yl)-5-oxopentanoic acid
CID 118584478
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(4-methyl-1H-indol-3-yl)pentan-1-one
CID 43163359
1-(2-chloro-3-methylphenyl)octadecan-1-one
CID 174846983
1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one
CID 116558162
1-phenylheptane-1,6-dione
CID 11333176
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one
CID 146009917
1-naphthalen-1-yldodecan-1-one
CID 3424169
4-hydroxy-1-(4-methyl-3-pyridinyl)butan-1-one
CID 106677539

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylisoquinolin-4-yl)heptane-1,6-dione?
The IUPAC name of 1-(5-methylisoquinolin-4-yl)heptane-1,6-dione (CID 118581284) is 1-(5-methylisoquinolin-4-yl)heptane-1,6-dione.
What is the SMILES notation for 1-(5-methylisoquinolin-4-yl)heptane-1,6-dione?
The canonical SMILES for 1-(5-methylisoquinolin-4-yl)heptane-1,6-dione is CC(=O)CCCCC(=O)c1cncc2cccc(C)c12.
What is the InChIKey of 1-(5-methylisoquinolin-4-yl)heptane-1,6-dione?
The InChIKey is UPWFNVPXRHBWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12-6-5-8-14-10-18-11-15(17(12)14)16(20)9-4-3-7-13(2)19/h5-6,8,10-11H,3-4,7,9H2,1-2H3.
What are the key properties of 1-(5-methylisoquinolin-4-yl)heptane-1,6-dione?
1-(5-methylisoquinolin-4-yl)heptane-1,6-dione has a molecular weight of 269.34 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylisoquinolin-4-yl)heptane-1,6-dione is sourced from PubChem (CID 118581284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).