2-methyl-6-pentylisoquinolin-1-one

C15H19NO — CID 67518276

IUPAC2-methyl-6-pentylisoquinolin-1-one
SMILESCCCCCc1ccc2c(=O)n(C)ccc2c1
InChIInChI=1S/C15H19NO/c1-3-4-5-6-12-7-8-14-13(11-12)9-10-16(2)15(14)17/h7-11H,3-6H2,1-2H3
InChIKeyPUPXSEDHDJJMRD-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.27
Rot. Bonds4

About 2-methyl-6-pentylisoquinolin-1-one

2-methyl-6-pentylisoquinolin-1-one (PubChem CID 67518276) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-methyl-6-pentylisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-6-pentylisoquinolin-1-one
PubChem CID67518276
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name2-methyl-6-pentylisoquinolin-1-one
SMILESCCCCCc1ccc2c(=O)n(C)ccc2c1
InChIInChI=1S/C15H19NO/c1-3-4-5-6-12-7-8-14-13(11-12)9-10-16(2)15(14)17/h7-11H,3-6H2,1-2H3
InChIKeyPUPXSEDHDJJMRD-UHFFFAOYSA-N
XLogP3.27
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
6-pentylnaphthalen-1-ol
CID 69480806
7,17-dioctyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 132570503
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 158576615
6-pentylnaphthalene-1-sulfonic acid
CID 101315005
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
11-methyl-2-tetradecylnaphtho[2,1-a]carbazole
CID 90260138
6-hexyl-N-methylnaphthalen-1-amine
CID 174703881
3,7-di(tetradecyl)naphthalene-1-sulfonic acid
CID 101319195
potassium;hydride;1,2,3-trimethyl-6-pentylnaphthalene
CID 169431254
barium(2+);bis(1,6-di(undecyl)naphthalene-2-sulfonate)
CID 101319556

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-pentylisoquinolin-1-one?
The IUPAC name of 2-methyl-6-pentylisoquinolin-1-one (CID 67518276) is 2-methyl-6-pentylisoquinolin-1-one.
What is the SMILES notation for 2-methyl-6-pentylisoquinolin-1-one?
The canonical SMILES for 2-methyl-6-pentylisoquinolin-1-one is CCCCCc1ccc2c(=O)n(C)ccc2c1.
What is the InChIKey of 2-methyl-6-pentylisoquinolin-1-one?
The InChIKey is PUPXSEDHDJJMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-3-4-5-6-12-7-8-14-13(11-12)9-10-16(2)15(14)17/h7-11H,3-6H2,1-2H3.
What are the key properties of 2-methyl-6-pentylisoquinolin-1-one?
2-methyl-6-pentylisoquinolin-1-one has a molecular weight of 229.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-pentylisoquinolin-1-one is sourced from PubChem (CID 67518276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).