5-amino-3-pentyl-2H-isoquinolin-1-one

C14H18N2O — CID 71769292

IUPAC5-amino-3-pentyl-2H-isoquinolin-1-one
SMILESCCCCCc1cc2c(N)cccc2c(=O)[nH]1
InChIInChI=1S/C14H18N2O/c1-2-3-4-6-10-9-12-11(14(17)16-10)7-5-8-13(12)15/h5,7-9H,2-4,6,15H2,1H3,(H,16,17)
InChIKeyLHCBLZMUDUKRFG-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.84
Rot. Bonds4

About 5-amino-3-pentyl-2H-isoquinolin-1-one

5-amino-3-pentyl-2H-isoquinolin-1-one (PubChem CID 71769292) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-amino-3-pentyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-3-pentyl-2H-isoquinolin-1-one
PubChem CID71769292
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name5-amino-3-pentyl-2H-isoquinolin-1-one
SMILESCCCCCc1cc2c(N)cccc2c(=O)[nH]1
InChIInChI=1S/C14H18N2O/c1-2-3-4-6-10-9-12-11(14(17)16-10)7-5-8-13(12)15/h5,7-9H,2-4,6,15H2,1H3,(H,16,17)
InChIKeyLHCBLZMUDUKRFG-UHFFFAOYSA-N
XLogP2.84
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-pentyl-2H-isoquinolin-1-one?
The IUPAC name of 5-amino-3-pentyl-2H-isoquinolin-1-one (CID 71769292) is 5-amino-3-pentyl-2H-isoquinolin-1-one.
What is the SMILES notation for 5-amino-3-pentyl-2H-isoquinolin-1-one?
The canonical SMILES for 5-amino-3-pentyl-2H-isoquinolin-1-one is CCCCCc1cc2c(N)cccc2c(=O)[nH]1.
What is the InChIKey of 5-amino-3-pentyl-2H-isoquinolin-1-one?
The InChIKey is LHCBLZMUDUKRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-3-4-6-10-9-12-11(14(17)16-10)7-5-8-13(12)15/h5,7-9H,2-4,6,15H2,1H3,(H,16,17).
What are the key properties of 5-amino-3-pentyl-2H-isoquinolin-1-one?
5-amino-3-pentyl-2H-isoquinolin-1-one has a molecular weight of 230.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-pentyl-2H-isoquinolin-1-one is sourced from PubChem (CID 71769292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).