4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

C23H26N2O4 — CID 2914941

IUPAC4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(N3C(=O)C4C5C=CC(C5)C4C3=O)CC2)cc1
InChIInChI=1S/C23H26N2O4/c1-29-18-10-6-16(7-11-18)24-21(26)13-4-8-17(9-5-13)25-22(27)19-14-2-3-15(12-14)20(19)23(25)28/h2-3,6-7,10-11,13-15,17,19-20H,4-5,8-9,12H2,1H3,(H,24,26)
InChIKeyYSUCNGMRMPFCKW-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.00
Rot. Bonds4

About 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 2914941) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID2914941
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(N3C(=O)C4C5C=CC(C5)C4C3=O)CC2)cc1
InChIInChI=1S/C23H26N2O4/c1-29-18-10-6-16(7-11-18)24-21(26)13-4-8-17(9-5-13)25-22(27)19-14-2-3-15(12-14)20(19)23(25)28/h2-3,6-7,10-11,13-15,17,19-20H,4-5,8-9,12H2,1H3,(H,24,26)
InChIKeyYSUCNGMRMPFCKW-UHFFFAOYSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide (CID 2914941) is 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2CCC(N3C(=O)C4C5C=CC(C5)C4C3=O)CC2)cc1.
What is the InChIKey of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is YSUCNGMRMPFCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-29-18-10-6-16(7-11-18)24-21(26)13-4-8-17(9-5-13)25-22(27)19-14-2-3-15(12-14)20(19)23(25)28/h2-3,6-7,10-11,13-15,17,19-20H,4-5,8-9,12H2,1H3,(H,24,26).
What are the key properties of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide?
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 2914941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).