4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one

C26H39NO2 — CID 175145957

IUPAC4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one
SMILESCCCCCCCCCCCCCCn1c(C)c(C(C)=O)c2ccccc2c1=O
InChIInChI=1S/C26H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-27-21(2)25(22(3)28)23-18-15-16-19-24(23)26(27)29/h15-16,18-19H,4-14,17,20H2,1-3H3
InChIKeyZVGXRWOFDQJDPZ-UHFFFAOYSA-N
MW397.60 g/mol
LogP7.21
Rot. Bonds14

About 4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one

4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one (PubChem CID 175145957) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is 4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one.

Molecular Properties

Compound Name4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one
PubChem CID175145957
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one
SMILESCCCCCCCCCCCCCCn1c(C)c(C(C)=O)c2ccccc2c1=O
InChIInChI=1S/C26H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-27-21(2)25(22(3)28)23-18-15-16-19-24(23)26(27)29/h15-16,18-19H,4-14,17,20H2,1-3H3
InChIKeyZVGXRWOFDQJDPZ-UHFFFAOYSA-N
XLogP7.21
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 57.21
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

(2-methyl-1-undecylindol-3-yl)-phenylmethanone
CID 70525759
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
benzene;9-octylcarbazole
CID 175067369
3-hexyl-2-phenylquinazolin-4-one
CID 7559853
3-acetyl-6-methyl-1-nonylpyridin-2-one
CID 82064801
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536
3-amino-2-pentylisoquinolin-1-one
CID 43162648
1-hydroxy-2-pentylisoquinolin-3-one
CID 90765326
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one?
The IUPAC name of 4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one (CID 175145957) is 4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one.
What is the SMILES notation for 4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one?
The canonical SMILES for 4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one is CCCCCCCCCCCCCCn1c(C)c(C(C)=O)c2ccccc2c1=O.
What is the InChIKey of 4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one?
The InChIKey is ZVGXRWOFDQJDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-27-21(2)25(22(3)28)23-18-15-16-19-24(23)26(27)29/h15-16,18-19H,4-14,17,20H2,1-3H3.
What are the key properties of 4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one?
4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one has a molecular weight of 397.60 g/mol, XLogP of 7.21, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one is sourced from PubChem (CID 175145957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).