3-(3-propoxypropylamino)-2H-isoquinolin-1-one

C15H20N2O2 — CID 82944648

IUPAC3-(3-propoxypropylamino)-2H-isoquinolin-1-one
SMILESCCCOCCCNc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H20N2O2/c1-2-9-19-10-5-8-16-14-11-12-6-3-4-7-13(12)15(18)17-14/h3-4,6-7,11H,2,5,8-10H2,1H3,(H2,16,17,18)
InChIKeyHTNLCTDMBCBBON-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.76
Rot. Bonds7

About 3-(3-propoxypropylamino)-2H-isoquinolin-1-one

3-(3-propoxypropylamino)-2H-isoquinolin-1-one (PubChem CID 82944648) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(3-propoxypropylamino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(3-propoxypropylamino)-2H-isoquinolin-1-one
PubChem CID82944648
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-(3-propoxypropylamino)-2H-isoquinolin-1-one
SMILESCCCOCCCNc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H20N2O2/c1-2-9-19-10-5-8-16-14-11-12-6-3-4-7-13(12)15(18)17-14/h3-4,6-7,11H,2,5,8-10H2,1H3,(H2,16,17,18)
InChIKeyHTNLCTDMBCBBON-UHFFFAOYSA-N
XLogP2.76
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propoxypropylamino)-2H-isoquinolin-1-one?
The IUPAC name of 3-(3-propoxypropylamino)-2H-isoquinolin-1-one (CID 82944648) is 3-(3-propoxypropylamino)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(3-propoxypropylamino)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(3-propoxypropylamino)-2H-isoquinolin-1-one is CCCOCCCNc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-(3-propoxypropylamino)-2H-isoquinolin-1-one?
The InChIKey is HTNLCTDMBCBBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-2-9-19-10-5-8-16-14-11-12-6-3-4-7-13(12)15(18)17-14/h3-4,6-7,11H,2,5,8-10H2,1H3,(H2,16,17,18).
What are the key properties of 3-(3-propoxypropylamino)-2H-isoquinolin-1-one?
3-(3-propoxypropylamino)-2H-isoquinolin-1-one has a molecular weight of 260.34 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propoxypropylamino)-2H-isoquinolin-1-one is sourced from PubChem (CID 82944648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).