4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C17H28N2O4 — CID 663058

IUPAC4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCCCN3CCOCC3)(OC1=O)C2(C)C
InChIInChI=1S/C17H28N2O4/c1-15(2)16(3)5-6-17(15,23-14(16)21)13(20)18-7-4-8-19-9-11-22-12-10-19/h4-12H2,1-3H3,(H,18,20)
InChIKeyKOAGUSIWENDLRO-UHFFFAOYSA-N
MW324.42 g/mol
LogP0.95
Rot. Bonds5

About 4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 663058) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID663058
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)NCCCN3CCOCC3)(OC1=O)C2(C)C
InChIInChI=1S/C17H28N2O4/c1-15(2)16(3)5-6-17(15,23-14(16)21)13(20)18-7-4-8-19-9-11-22-12-10-19/h4-12H2,1-3H3,(H,18,20)
InChIKeyKOAGUSIWENDLRO-UHFFFAOYSA-N
XLogP0.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of 4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 663058) is 4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for 4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for 4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)NCCCN3CCOCC3)(OC1=O)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is KOAGUSIWENDLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-15(2)16(3)5-6-17(15,23-14(16)21)13(20)18-7-4-8-19-9-11-22-12-10-19/h4-12H2,1-3H3,(H,18,20).
What are the key properties of 4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 324.42 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 663058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).