3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde

C27H23NO2 — CID 176907624

IUPAC3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde
SMILESCc1ccc2cc(-c3ccccc3)nc(C3(C=O)CC(O)(c4ccccc4)C3)c2c1
InChIInChI=1S/C27H23NO2/c1-19-12-13-21-15-24(20-8-4-2-5-9-20)28-25(23(21)14-19)26(18-29)16-27(30,17-26)22-10-6-3-7-11-22/h2-15,18,30H,16-17H2,1H3
InChIKeyVFRYDPJUPZIHON-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.33
Rot. Bonds4

About 3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde

3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde (PubChem CID 176907624) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde
PubChem CID176907624
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde
SMILESCc1ccc2cc(-c3ccccc3)nc(C3(C=O)CC(O)(c4ccccc4)C3)c2c1
InChIInChI=1S/C27H23NO2/c1-19-12-13-21-15-24(20-8-4-2-5-9-20)28-25(23(21)14-19)26(18-29)16-27(30,17-26)22-10-6-3-7-11-22/h2-15,18,30H,16-17H2,1H3
InChIKeyVFRYDPJUPZIHON-UHFFFAOYSA-N
XLogP5.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
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 3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde?
The IUPAC name of 3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde (CID 176907624) is 3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde is Cc1ccc2cc(-c3ccccc3)nc(C3(C=O)CC(O)(c4ccccc4)C3)c2c1.
What is the InChIKey of 3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde?
The InChIKey is VFRYDPJUPZIHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO2/c1-19-12-13-21-15-24(20-8-4-2-5-9-20)28-25(23(21)14-19)26(18-29)16-27(30,17-26)22-10-6-3-7-11-22/h2-15,18,30H,16-17H2,1H3.
What are the key properties of 3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde?
3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde has a molecular weight of 393.49 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(7-methyl-3-phenylisoquinolin-1-yl)-3-phenylcyclobutane-1-carbaldehyde is sourced from PubChem (CID 176907624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).