N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

C25H31N3O6 — CID 4831921

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C25H31N3O6/c1-3-33-19-13-18(27-7-9-32-10-8-27)20(34-4-2)12-17(19)26-21(29)14-28-24(30)22-15-5-6-16(11-15)23(22)25(28)31/h5-6,12-13,15-16,22-23H,3-4,7-11,14H2,1-2H3,(H,26,29)
InChIKeySCLJDCVGHJFJAL-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.07
Rot. Bonds8

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (PubChem CID 4831921) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
PubChem CID4831921
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C25H31N3O6/c1-3-33-19-13-18(27-7-9-32-10-8-27)20(34-4-2)12-17(19)26-21(29)14-28-24(30)22-15-5-6-16(11-15)23(22)25(28)31/h5-6,12-13,15-16,22-23H,3-4,7-11,14H2,1-2H3,(H,26,29)
InChIKeySCLJDCVGHJFJAL-UHFFFAOYSA-N
XLogP2.07
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (CID 4831921) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The InChIKey is SCLJDCVGHJFJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-3-33-19-13-18(27-7-9-32-10-8-27)20(34-4-2)12-17(19)26-21(29)14-28-24(30)22-15-5-6-16(11-15)23(22)25(28)31/h5-6,12-13,15-16,22-23H,3-4,7-11,14H2,1-2H3,(H,26,29).
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide has a molecular weight of 469.54 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is sourced from PubChem (CID 4831921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).