1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one

C30H29NO4 — CID 53301447

IUPAC1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one
SMILESCOc1cc(OC)cc(C2=Cc3ccccc3C(CC(C)=O)N2c2ccc(C#CCCO)cc2)c1
InChIInChI=1S/C30H29NO4/c1-21(33)16-30-28-10-5-4-9-23(28)19-29(24-17-26(34-2)20-27(18-24)35-3)31(30)25-13-11-22(12-14-25)8-6-7-15-32/h4-5,9-14,17-20,30,32H,7,15-16H2,1-3H3
InChIKeyREFKWAOIHLDMDY-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.48
Rot. Bonds7

About 1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one

1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one (PubChem CID 53301447) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one
PubChem CID53301447
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one
SMILESCOc1cc(OC)cc(C2=Cc3ccccc3C(CC(C)=O)N2c2ccc(C#CCCO)cc2)c1
InChIInChI=1S/C30H29NO4/c1-21(33)16-30-28-10-5-4-9-23(28)19-29(24-17-26(34-2)20-27(18-24)35-3)31(30)25-13-11-22(12-14-25)8-6-7-15-32/h4-5,9-14,17-20,30,32H,7,15-16H2,1-3H3
InChIKeyREFKWAOIHLDMDY-UHFFFAOYSA-N
XLogP5.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one?
The IUPAC name of 1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one (CID 53301447) is 1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one.
What is the SMILES notation for 1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one?
The canonical SMILES for 1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one is COc1cc(OC)cc(C2=Cc3ccccc3C(CC(C)=O)N2c2ccc(C#CCCO)cc2)c1.
What is the InChIKey of 1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one?
The InChIKey is REFKWAOIHLDMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c1-21(33)16-30-28-10-5-4-9-23(28)19-29(24-17-26(34-2)20-27(18-24)35-3)31(30)25-13-11-22(12-14-25)8-6-7-15-32/h4-5,9-14,17-20,30,32H,7,15-16H2,1-3H3.
What are the key properties of 1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one?
1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one has a molecular weight of 467.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethoxyphenyl)-2-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-isoquinolin-1-yl]propan-2-one is sourced from PubChem (CID 53301447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).