(E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one

C18H21NO2 — CID 118175685

IUPAC(E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one
SMILESCC(=O)C(C)(C)/C=C/c1cc2cc([C@@H](C)O)ccc2cn1
InChIInChI=1S/C18H21NO2/c1-12(20)14-5-6-15-11-19-17(10-16(15)9-14)7-8-18(3,4)13(2)21/h5-12,20H,1-4H3/b8-7+/t12-/m1/s1
InChIKeyUIAMCGUJHGOFEV-ABZNLYFFSA-N
MW283.37 g/mol
LogP3.92
Rot. Bonds4

About (E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one

(E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one (PubChem CID 118175685) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one.

Molecular Properties

Compound Name(E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one
PubChem CID118175685
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one
SMILESCC(=O)C(C)(C)/C=C/c1cc2cc([C@@H](C)O)ccc2cn1
InChIInChI=1S/C18H21NO2/c1-12(20)14-5-6-15-11-19-17(10-16(15)9-14)7-8-18(3,4)13(2)21/h5-12,20H,1-4H3/b8-7+/t12-/m1/s1
InChIKeyUIAMCGUJHGOFEV-ABZNLYFFSA-N
XLogP3.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one with MolForge

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Related Compounds

methyl 4-[3-(1-hydroxyethyl)isoquinolin-6-yl]-2,2-dimethylbut-3-enoate
CID 123516232
4-[7-(1-hydroxyethyl)naphthalen-2-yl]but-3-enoic acid
CID 123163515
methyl (E)-4-[3-[(1R)-1-hydroxyethyl]isoquinolin-6-yl]-2-(2-methoxyethyl)-2-methylbut-3-enoate
CID 138507325
1-(6-pyrimidin-2-ylnaphthalen-2-yl)ethanol
CID 67104352
3-[(E)-4-methylpent-1-enyl]isoquinoline
CID 140702879
4-[(E)-2-[7-[(1R)-1-hydroxyethyl]naphthalen-2-yl]ethenyl]oxane-4-carboxylic acid
CID 138507286
1-(6-prop-2-enylnaphthalen-2-yl)ethanol
CID 67804497
2,2,2-trichloroethyl 1-[2-[[2-[4,4-dimethyl-6-[6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]isoquinolin-3-yl]hexa-2,5-dien-3-yl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123409988
7-(7-prop-2-enylisoquinolin-3-yl)hept-6-en-2-ol
CID 70263255
N-[1-[3-(3,3-dimethylbut-1-enyl)isoquinolin-6-yl]ethyl]-N-methyl-1-[2-(2-propan-2-ylhexanoylamino)propanoyl]diazinane-3-carboxamide
CID 123480288
N-[(1R)-1-(3-chloroisoquinolin-6-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 129107018
2-phthalazin-6-ylpropanoic acid
CID 117290775

Frequently Asked Questions

What is the IUPAC name of (E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one?
The IUPAC name of (E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one (CID 118175685) is (E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one.
What is the SMILES notation for (E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one?
The canonical SMILES for (E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one is CC(=O)C(C)(C)/C=C/c1cc2cc([C@@H](C)O)ccc2cn1.
What is the InChIKey of (E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one?
The InChIKey is UIAMCGUJHGOFEV-ABZNLYFFSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12(20)14-5-6-15-11-19-17(10-16(15)9-14)7-8-18(3,4)13(2)21/h5-12,20H,1-4H3/b8-7+/t12-/m1/s1.
What are the key properties of (E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one?
(E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one has a molecular weight of 283.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-3,3-dimethylpent-4-en-2-one is sourced from PubChem (CID 118175685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).