3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one

C18H14ClNO3 — CID 68916394

IUPAC3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one
SMILESO=C(C#Cc1cccc(Cl)c1)N1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C18H14ClNO3/c19-15-3-1-2-12(8-15)4-5-18(23)20-7-6-13-9-16(21)17(22)10-14(13)11-20/h1-3,8-10,21-22H,6-7,11H2
InChIKeyHNTQQWSXMAVWHK-UHFFFAOYSA-N
MW327.77 g/mol
LogP2.69
Rot. Bonds

About 3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one

3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one (PubChem CID 68916394) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one
PubChem CID68916394
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one
SMILESO=C(C#Cc1cccc(Cl)c1)N1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C18H14ClNO3/c19-15-3-1-2-12(8-15)4-5-18(23)20-7-6-13-9-16(21)17(22)10-14(13)11-20/h1-3,8-10,21-22H,6-7,11H2
InChIKeyHNTQQWSXMAVWHK-UHFFFAOYSA-N
XLogP2.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-chlorophenyl)prop-2-ynyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-7-ol
CID 68917206
(3-chlorophenyl)-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)methanone
CID 110647111
2-[3-(3-chlorophenyl)prop-2-ynyl]-3,4-dihydro-1H-isoquinolin-7-ol
CID 68919261
3-(3-chlorophenyl)prop-2-ynamide
CID 22355190
N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 12002499
2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 26512469
4-(6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 91827506
N-(3-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108951413
N-(3-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]acetamide
CID 38131317
(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-(3-chlorophenyl)methanone
CID 112533950
6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 130474626
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one (CID 68916394) is 3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one is O=C(C#Cc1cccc(Cl)c1)N1CCc2cc(O)c(O)cc2C1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one?
The InChIKey is HNTQQWSXMAVWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c19-15-3-1-2-12(8-15)4-5-18(23)20-7-6-13-9-16(21)17(22)10-14(13)11-20/h1-3,8-10,21-22H,6-7,11H2.
What are the key properties of 3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one?
3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one has a molecular weight of 327.77 g/mol, XLogP of 2.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-yn-1-one is sourced from PubChem (CID 68916394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).