6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane

C28H35ClN2O3 — CID 143525850

IUPAC6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane
SMILESCCCCOc1ccc2c(c1)CCN(c1ccc(O)c(Cl)c1)C2=O.CN1C2CCCC3CCC321
InChIInChI=1S/C19H20ClNO3.C9H15N/c1-2-3-10-24-15-5-6-16-13(11-15)8-9-21(19(16)23)14-4-7-18(22)17(20)12-14;1-10-8-4-2-3-7-5-6-9(7,8)10/h4-7,11-12,22H,2-3,8-10H2,1H3;7-8H,2-6H2,1H3
InChIKeySUKKTXXFUOROJY-UHFFFAOYSA-N
MW483.05 g/mol
LogP6.06
Rot. Bonds5

About 6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane

6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane (PubChem CID 143525850) has the molecular formula C28H35ClN2O3 and a molecular weight of 483.05 g/mol. Its IUPAC name is 6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane.

Molecular Properties

Compound Name6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane
PubChem CID143525850
Molecular FormulaC28H35ClN2O3
Molecular Weight483.05 g/mol
Exact Mass482.23
IUPAC Name6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane
SMILESCCCCOc1ccc2c(c1)CCN(c1ccc(O)c(Cl)c1)C2=O.CN1C2CCCC3CCC321
InChIInChI=1S/C19H20ClNO3.C9H15N/c1-2-3-10-24-15-5-6-16-13(11-15)8-9-21(19(16)23)14-4-7-18(22)17(20)12-14;1-10-8-4-2-3-7-5-6-9(7,8)10/h4-7,11-12,22H,2-3,8-10H2,1H3;7-8H,2-6H2,1H3
InChIKeySUKKTXXFUOROJY-UHFFFAOYSA-N
XLogP6.06
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.05
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one
CID 76629559
6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 24859709
6-(2,2-dimethoxyethoxy)-2-(3-phenylphenyl)-3,4-dihydroisoquinolin-1-one
CID 18963869
6-methoxy-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 11043266
2-[4-[3-[ethyl(propyl)amino]pyrrolidin-1-yl]phenyl]-6-hydroxy-3,4-dihydroisoquinolin-1-one
CID 143525655
ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 71201469
4-butoxy-N-[1-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,3-dihydroimidazo[2,1-e]pyrazol-6-yl]benzamide
CID 58441002
6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
CID 24859712
2-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 10869393
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
5-octoxy-2,3-dihydro-1H-inden-1-ol
CID 107684624
6-hexadecoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71387522

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane?
The IUPAC name of 6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane (CID 143525850) is 6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane.
What is the SMILES notation for 6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane?
The canonical SMILES for 6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane is CCCCOc1ccc2c(c1)CCN(c1ccc(O)c(Cl)c1)C2=O.CN1C2CCCC3CCC321.
What is the InChIKey of 6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane?
The InChIKey is SUKKTXXFUOROJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3.C9H15N/c1-2-3-10-24-15-5-6-16-13(11-15)8-9-21(19(16)23)14-4-7-18(22)17(20)12-14;1-10-8-4-2-3-7-5-6-9(7,8)10/h4-7,11-12,22H,2-3,8-10H2,1H3;7-8H,2-6H2,1H3.
What are the key properties of 6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane?
6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane has a molecular weight of 483.05 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2-(3-chloro-4-hydroxyphenyl)-3,4-dihydroisoquinolin-1-one;2-methyl-2-azatricyclo[5.2.0.01,3]nonane is sourced from PubChem (CID 143525850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).