3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride

C22H27ClN2O4 — CID 70512900

IUPAC3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride
SMILESCC(COc1ccccc1)NCC(O)COc1cc2ccccc2c(=O)n1C.Cl
InChIInChI=1S/C22H26N2O4.ClH/c1-16(14-27-19-9-4-3-5-10-19)23-13-18(25)15-28-21-12-17-8-6-7-11-20(17)22(26)24(21)2;/h3-12,16,18,23,25H,13-15H2,1-2H3;1H
InChIKeyGWKSLKBZTORMEE-UHFFFAOYSA-N
MW418.92 g/mol
LogP2.76
Rot. Bonds9

About 3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride

3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride (PubChem CID 70512900) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride
PubChem CID70512900
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride
SMILESCC(COc1ccccc1)NCC(O)COc1cc2ccccc2c(=O)n1C.Cl
InChIInChI=1S/C22H26N2O4.ClH/c1-16(14-27-19-9-4-3-5-10-19)23-13-18(25)15-28-21-12-17-8-6-7-11-20(17)22(26)24(21)2;/h3-12,16,18,23,25H,13-15H2,1-2H3;1H
InChIKeyGWKSLKBZTORMEE-UHFFFAOYSA-N
XLogP2.76
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(2-ethylphenoxy)-3-[[(2S)-1-phenoxypropan-2-yl]amino]propan-2-ol
CID 125487724
3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one
CID 86736532
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(1-methylsulfonylpropan-2-ylamino)-3-phenoxypropan-2-ol
CID 64642817
(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propanoic acid
CID 40543805
4-[2-hydroxy-3-[1-(3-methoxyphenoxy)propan-2-ylamino]propoxy]phenol
CID 70552130
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid
CID 51412077
1-anthracen-9-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 11843223
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176
2-[(2-hydroxy-3-phenoxypropyl)amino]-N-methylpropanamide
CID 54950769

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride?
The IUPAC name of 3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride (CID 70512900) is 3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride?
The canonical SMILES for 3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride is CC(COc1ccccc1)NCC(O)COc1cc2ccccc2c(=O)n1C.Cl.
What is the InChIKey of 3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride?
The InChIKey is GWKSLKBZTORMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4.ClH/c1-16(14-27-19-9-4-3-5-10-19)23-13-18(25)15-28-21-12-17-8-6-7-11-20(17)22(26)24(21)2;/h3-12,16,18,23,25H,13-15H2,1-2H3;1H.
What are the key properties of 3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride?
3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride has a molecular weight of 418.92 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 70512900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).