9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C26H31NO5 — CID 23286131

IUPAC9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(CC(=O)Oc2ccccn2)C13C(=O)O
InChIInChI=1S/C26H31NO5/c1-15(2)20-10-17-11-25(14-28)19-8-7-16(3)18(19)12-24(17,26(20,25)23(30)31)13-22(29)32-21-6-4-5-9-27-21/h4-6,9-10,14-19H,7-8,11-13H2,1-3H3,(H,30,31)
InChIKeyZBUXPMLBLSKICH-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.30
Rot. Bonds6

About 9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 23286131) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID23286131
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(CC(=O)Oc2ccccn2)C13C(=O)O
InChIInChI=1S/C26H31NO5/c1-15(2)20-10-17-11-25(14-28)19-8-7-16(3)18(19)12-24(17,26(20,25)23(30)31)13-22(29)32-21-6-4-5-9-27-21/h4-6,9-10,14-19H,7-8,11-13H2,1-3H3,(H,30,31)
InChIKeyZBUXPMLBLSKICH-UHFFFAOYSA-N
XLogP4.30
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of 9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 23286131) is 9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for 9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for 9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(CC(=O)Oc2ccccn2)C13C(=O)O.
What is the InChIKey of 9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is ZBUXPMLBLSKICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-15(2)20-10-17-11-25(14-28)19-8-7-16(3)18(19)12-24(17,26(20,25)23(30)31)13-22(29)32-21-6-4-5-9-27-21/h4-6,9-10,14-19H,7-8,11-13H2,1-3H3,(H,30,31).
What are the key properties of 9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 437.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-formyl-5-methyl-2-(2-oxo-2-pyridin-2-yloxyethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 23286131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).