4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one

C20H20N2O2 — CID 58685594

IUPAC4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
SMILESCN(C)C/C=C/c1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1
InChIInChI=1S/C20H20N2O2/c1-22(2)12-4-5-14-8-10-15(11-9-14)17-13-21-20(24)16-6-3-7-18(23)19(16)17/h3-11,13,23H,12H2,1-2H3,(H,21,24)/b5-4+
InChIKeyANMHENYFFQOWEL-SNAWJCMRSA-N
MW320.39 g/mol
LogP3.48
Rot. Bonds4

About 4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one

4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one (PubChem CID 58685594) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
PubChem CID58685594
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
SMILESCN(C)C/C=C/c1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1
InChIInChI=1S/C20H20N2O2/c1-22(2)12-4-5-14-8-10-15(11-9-14)17-13-21-20(24)16-6-3-7-18(23)19(16)17/h3-11,13,23H,12H2,1-2H3,(H,21,24)/b5-4+
InChIKeyANMHENYFFQOWEL-SNAWJCMRSA-N
XLogP3.48
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-Isoquinolinediol
CID 1340
rel-4-((R)-((2S,5R)-2,5-Dimethyl-4-(2-propen-1-yl)-1-piperazinyl)(3-hydroxyphenyl)methyl)-N,N-diethylbenzamide
CID 119029
4-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 2494
Benzamide, N-[(2-hydroxy-1-naphthalenyl)methyl]-
CID 796808
2-Naphthalenecarboxamide, N-[2-(dimethylamino)ethyl]-3-hydroxy-
CID 3659429
4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-N,N-diethyl-benzamide
CID 10252438
Biphenyl-4-carboxylic acid {4-[(5-hydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-amino]-butyl}-amide
CID 19592091
Mls002920688
CID 292314
5-Hydroxy-1,2,3,4-tetrahydroisoquinolin-1-one
CID 13236663
4-[(8-Allyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-(3-hydroxy-phenyl)-methyl]-N-ethyl-benzamide
CID 44307176
(8-Hydroxynaphthalen-1-yl)(piperidin-1-yl)methanone
CID 660137
4-[(R)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-N,N-diethyl-benzamide
CID 9806277

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one (CID 58685594) is 4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one is CN(C)C/C=C/c1ccc(-c2c[nH]c(=O)c3cccc(O)c23)cc1.
What is the InChIKey of 4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
The InChIKey is ANMHENYFFQOWEL-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-22(2)12-4-5-14-8-10-15(11-9-14)17-13-21-20(24)16-6-3-7-18(23)19(16)17/h3-11,13,23H,12H2,1-2H3,(H,21,24)/b5-4+.
What are the key properties of 4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one?
4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one has a molecular weight of 320.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 58685594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).