8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde

C21H24N2O3 — CID 163028229

IUPAC8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
SMILESCC(=O)N1c2ccccc2C23CCN4CC(=CCO)C(CC42)C(C=O)C13
InChIInChI=1S/C21H24N2O3/c1-13(26)23-18-5-3-2-4-17(18)21-7-8-22-11-14(6-9-24)15(10-19(21)22)16(12-25)20(21)23/h2-6,12,15-16,19-20,24H,7-11H2,1H3
InChIKeyXHSGZRBNDZRGLN-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.50
Rot. Bonds2

About 8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde

8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde (PubChem CID 163028229) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde.

Molecular Properties

Compound Name8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
PubChem CID163028229
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
SMILESCC(=O)N1c2ccccc2C23CCN4CC(=CCO)C(CC42)C(C=O)C13
InChIInChI=1S/C21H24N2O3/c1-13(26)23-18-5-3-2-4-17(18)21-7-8-22-11-14(6-9-24)15(10-19(21)22)16(12-25)20(21)23/h2-6,12,15-16,19-20,24H,7-11H2,1H3
InChIKeyXHSGZRBNDZRGLN-UHFFFAOYSA-N
XLogP1.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde?
The IUPAC name of 8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde (CID 163028229) is 8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde.
What is the SMILES notation for 8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde?
The canonical SMILES for 8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde is CC(=O)N1c2ccccc2C23CCN4CC(=CCO)C(CC42)C(C=O)C13.
What is the InChIKey of 8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde?
The InChIKey is XHSGZRBNDZRGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13(26)23-18-5-3-2-4-17(18)21-7-8-22-11-14(6-9-24)15(10-19(21)22)16(12-25)20(21)23/h2-6,12,15-16,19-20,24H,7-11H2,1H3.
What are the key properties of 8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde?
8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde has a molecular weight of 352.43 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde is sourced from PubChem (CID 163028229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).