1-hydroxy-2-pentylisoquinolin-3-one

C14H17NO2 — CID 90765326

IUPAC1-hydroxy-2-pentylisoquinolin-3-one
SMILESCCCCCn1c(O)c2ccccc2cc1=O
InChIInChI=1S/C14H17NO2/c1-2-3-6-9-15-13(16)10-11-7-4-5-8-12(11)14(15)17/h4-5,7-8,10,17H,2-3,6,9H2,1H3
InChIKeyNHTIDCDLQWQXQU-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.90
Rot. Bonds4

About 1-hydroxy-2-pentylisoquinolin-3-one

1-hydroxy-2-pentylisoquinolin-3-one (PubChem CID 90765326) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-hydroxy-2-pentylisoquinolin-3-one.

Molecular Properties

Compound Name1-hydroxy-2-pentylisoquinolin-3-one
PubChem CID90765326
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-hydroxy-2-pentylisoquinolin-3-one
SMILESCCCCCn1c(O)c2ccccc2cc1=O
InChIInChI=1S/C14H17NO2/c1-2-3-6-9-15-13(16)10-11-7-4-5-8-12(11)14(15)17/h4-5,7-8,10,17H,2-3,6,9H2,1H3
InChIKeyNHTIDCDLQWQXQU-UHFFFAOYSA-N
XLogP2.90
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate
CID 54327845
1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one
CID 90776050
3-amino-2-pentylisoquinolin-1-one
CID 43162648
1-hydroxy-2-prop-2-enylisoquinolin-3-one
CID 57024926
2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one
CID 91387642
1-dodecyl-5-ethyl-6-hydroxy-4-methylpyridin-2-one
CID 57170518
17-pentyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 91020802
4-acetyl-3-methyl-2-tetradecylisoquinolin-1-one
CID 175145957
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
1-anthracen-9-ylhexadecan-1-one
CID 134887627

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-pentylisoquinolin-3-one?
The IUPAC name of 1-hydroxy-2-pentylisoquinolin-3-one (CID 90765326) is 1-hydroxy-2-pentylisoquinolin-3-one.
What is the SMILES notation for 1-hydroxy-2-pentylisoquinolin-3-one?
The canonical SMILES for 1-hydroxy-2-pentylisoquinolin-3-one is CCCCCn1c(O)c2ccccc2cc1=O.
What is the InChIKey of 1-hydroxy-2-pentylisoquinolin-3-one?
The InChIKey is NHTIDCDLQWQXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-3-6-9-15-13(16)10-11-7-4-5-8-12(11)14(15)17/h4-5,7-8,10,17H,2-3,6,9H2,1H3.
What are the key properties of 1-hydroxy-2-pentylisoquinolin-3-one?
1-hydroxy-2-pentylisoquinolin-3-one has a molecular weight of 231.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-pentylisoquinolin-3-one is sourced from PubChem (CID 90765326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).