6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde

C27H20BrNO4 — CID 90906552

IUPAC6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1C(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C27H20BrNO4/c28-20-11-12-21-22(14-20)26(19-9-5-2-6-10-19)24(15-30)29(27(21)31)23(25-16-32-17-33-25)13-18-7-3-1-4-8-18/h1-12,14-16,23H,13,17H2
InChIKeyKLOQGZNOFANHDC-UHFFFAOYSA-N
MW502.36 g/mol
LogP5.87
Rot. Bonds6

About 6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde

6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde (PubChem CID 90906552) has the molecular formula C27H20BrNO4 and a molecular weight of 502.36 g/mol. Its IUPAC name is 6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde
PubChem CID90906552
Molecular FormulaC27H20BrNO4
Molecular Weight502.36 g/mol
Exact Mass501.06
IUPAC Name6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1C(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C27H20BrNO4/c28-20-11-12-21-22(14-20)26(19-9-5-2-6-10-19)24(15-30)29(27(21)31)23(25-16-32-17-33-25)13-18-7-3-1-4-8-18/h1-12,14-16,23H,13,17H2
InChIKeyKLOQGZNOFANHDC-UHFFFAOYSA-N
XLogP5.87
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.36
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde?
The IUPAC name of 6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde (CID 90906552) is 6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde.
What is the SMILES notation for 6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde?
The canonical SMILES for 6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde is O=Cc1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1C(Cc1ccccc1)C1=COCO1.
What is the InChIKey of 6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde?
The InChIKey is KLOQGZNOFANHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNO4/c28-20-11-12-21-22(14-20)26(19-9-5-2-6-10-19)24(15-30)29(27(21)31)23(25-16-32-17-33-25)13-18-7-3-1-4-8-18/h1-12,14-16,23H,13,17H2.
What are the key properties of 6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde?
6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde has a molecular weight of 502.36 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-oxo-4-phenylisoquinoline-3-carbaldehyde is sourced from PubChem (CID 90906552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).