4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one

C15H20N2O3 — CID 67741712

IUPAC4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one
SMILESCC(C)NCC(O)COC1C=NC(=O)c2ccccc21
InChIInChI=1S/C15H20N2O3/c1-10(2)16-7-11(18)9-20-14-8-17-15(19)13-6-4-3-5-12(13)14/h3-6,8,10-11,14,16,18H,7,9H2,1-2H3
InChIKeyGHIQPVCEEMGIOL-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.33
Rot. Bonds6

About 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one

4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one (PubChem CID 67741712) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one
PubChem CID67741712
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one
SMILESCC(C)NCC(O)COC1C=NC(=O)c2ccccc21
InChIInChI=1S/C15H20N2O3/c1-10(2)16-7-11(18)9-20-14-8-17-15(19)13-6-4-3-5-12(13)14/h3-6,8,10-11,14,16,18H,7,9H2,1-2H3
InChIKeyGHIQPVCEEMGIOL-UHFFFAOYSA-N
XLogP1.33
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one?
The IUPAC name of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one (CID 67741712) is 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one.
What is the SMILES notation for 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one?
The canonical SMILES for 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one is CC(C)NCC(O)COC1C=NC(=O)c2ccccc21.
What is the InChIKey of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one?
The InChIKey is GHIQPVCEEMGIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)16-7-11(18)9-20-14-8-17-15(19)13-6-4-3-5-12(13)14/h3-6,8,10-11,14,16,18H,7,9H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one?
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one has a molecular weight of 276.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-4H-isoquinolin-1-one is sourced from PubChem (CID 67741712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).