2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid

C28H26N2O5 — CID 66810031

IUPAC2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(ccc(C(=O)NCCc4ccccc4)c13)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C28H26N2O5/c31-25(29-16-15-17-7-3-1-4-8-17)19-11-12-20-24-21(13-14-22(23(19)24)28(34)35)27(33)30(26(20)32)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15-16H2,(H,29,31)(H,34,35)
InChIKeyUSUZFSPGPTZWPG-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.44
Rot. Bonds6

About 2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid

2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid (PubChem CID 66810031) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid
PubChem CID66810031
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c3c(ccc(C(=O)NCCc4ccccc4)c13)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C28H26N2O5/c31-25(29-16-15-17-7-3-1-4-8-17)19-11-12-20-24-21(13-14-22(23(19)24)28(34)35)27(33)30(26(20)32)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15-16H2,(H,29,31)(H,34,35)
InChIKeyUSUZFSPGPTZWPG-UHFFFAOYSA-N
XLogP4.44
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid?
The IUPAC name of 2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid (CID 66810031) is 2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid is O=C(O)c1ccc2c3c(ccc(C(=O)NCCc4ccccc4)c13)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of 2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid?
The InChIKey is USUZFSPGPTZWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c31-25(29-16-15-17-7-3-1-4-8-17)19-11-12-20-24-21(13-14-22(23(19)24)28(34)35)27(33)30(26(20)32)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15-16H2,(H,29,31)(H,34,35).
What are the key properties of 2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid?
2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1,3-dioxo-7-(2-phenylethylcarbamoyl)benzo[de]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 66810031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).