1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde

C21H21NO3 — CID 59216387

IUPAC1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde
SMILESCOc1ccc(CN2CCc3cc(C4(C=O)CC4)ccc3C2=O)cc1
InChIInChI=1S/C21H21NO3/c1-25-18-5-2-15(3-6-18)13-22-11-8-16-12-17(21(14-23)9-10-21)4-7-19(16)20(22)24/h2-7,12,14H,8-11,13H2,1H3
InChIKeyFUEAPTMAHNCSDV-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.12
Rot. Bonds5

About 1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde

1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde (PubChem CID 59216387) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde
PubChem CID59216387
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde
SMILESCOc1ccc(CN2CCc3cc(C4(C=O)CC4)ccc3C2=O)cc1
InChIInChI=1S/C21H21NO3/c1-25-18-5-2-15(3-6-18)13-22-11-8-16-12-17(21(14-23)9-10-21)4-7-19(16)20(22)24/h2-7,12,14H,8-11,13H2,1H3
InChIKeyFUEAPTMAHNCSDV-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde?
The IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde (CID 59216387) is 1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde is COc1ccc(CN2CCc3cc(C4(C=O)CC4)ccc3C2=O)cc1.
What is the InChIKey of 1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde?
The InChIKey is FUEAPTMAHNCSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-18-5-2-15(3-6-18)13-22-11-8-16-12-17(21(14-23)9-10-21)4-7-19(16)20(22)24/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde?
1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde has a molecular weight of 335.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 59216387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).