cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one

C30H50N4O7 — CID 169159498

IUPACcyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one
SMILESCN1C(=O)CCC1c1cccnc1.NC(=O)CCCOC1CCCCC1.O=C(O)C1CCCCC1.O=CNCCO
InChIInChI=1S/C10H12N2O.C10H19NO2.C7H12O2.C3H7NO2/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8;11-10(12)7-4-8-13-9-5-2-1-3-6-9;8-7(9)6-4-2-1-3-5-6;5-2-1-4-3-6/h2-3,6-7,9H,4-5H2,1H3;9H,1-8H2,(H2,11,12);6H,1-5H2,(H,8,9);3,5H,1-2H2,(H,4,6)
InChIKeyIODKWPHYHUXSKW-UHFFFAOYSA-N
MW578.75 g/mol
LogP3.35
Rot. Bonds10

About cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one

cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one (PubChem CID 169159498) has the molecular formula C30H50N4O7 and a molecular weight of 578.75 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one
PubChem CID169159498
Molecular FormulaC30H50N4O7
Molecular Weight578.75 g/mol
Exact Mass578.37
IUPAC Namecyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one
SMILESCN1C(=O)CCC1c1cccnc1.NC(=O)CCCOC1CCCCC1.O=C(O)C1CCCCC1.O=CNCCO
InChIInChI=1S/C10H12N2O.C10H19NO2.C7H12O2.C3H7NO2/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8;11-10(12)7-4-8-13-9-5-2-1-3-6-9;8-7(9)6-4-2-1-3-5-6;5-2-1-4-3-6/h2-3,6-7,9H,4-5H2,1H3;9H,1-8H2,(H2,11,12);6H,1-5H2,(H,8,9);3,5H,1-2H2,(H,4,6)
InChIKeyIODKWPHYHUXSKW-UHFFFAOYSA-N
XLogP3.35
TPSA172.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.75
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
The IUPAC name of cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one (CID 169159498) is cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one.
What is the SMILES notation for cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
The canonical SMILES for cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one is CN1C(=O)CCC1c1cccnc1.NC(=O)CCCOC1CCCCC1.O=C(O)C1CCCCC1.O=CNCCO.
What is the InChIKey of cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
The InChIKey is IODKWPHYHUXSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C10H19NO2.C7H12O2.C3H7NO2/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8;11-10(12)7-4-8-13-9-5-2-1-3-6-9;8-7(9)6-4-2-1-3-5-6;5-2-1-4-3-6/h2-3,6-7,9H,4-5H2,1H3;9H,1-8H2,(H2,11,12);6H,1-5H2,(H,8,9);3,5H,1-2H2,(H,4,6).
What are the key properties of cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one has a molecular weight of 578.75 g/mol, XLogP of 3.35, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarboxylic acid;4-cyclohexyloxybutanamide;N-(2-hydroxyethyl)formamide;1-methyl-5-pyridin-3-ylpyrrolidin-2-one is sourced from PubChem (CID 169159498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).