4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide

C20H29N5O4 — CID 177226808

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide
SMILESCC(C)(CCO)n1cc(CNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)nn1
InChIInChI=1S/C20H29N5O4/c1-20(2,9-10-26)25-13-16(22-23-25)11-21-19(29)15-5-3-14(4-6-15)12-24-17(27)7-8-18(24)28/h7-8,13-15,26H,3-6,9-12H2,1-2H3,(H,21,29)
InChIKeyWAAJVOSYNBVSNB-UHFFFAOYSA-N
MW403.48 g/mol
LogP0.74
Rot. Bonds8

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 177226808) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide
PubChem CID177226808
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide
SMILESCC(C)(CCO)n1cc(CNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)nn1
InChIInChI=1S/C20H29N5O4/c1-20(2,9-10-26)25-13-16(22-23-25)11-21-19(29)15-5-3-14(4-6-15)12-24-17(27)7-8-18(24)28/h7-8,13-15,26H,3-6,9-12H2,1-2H3,(H,21,29)
InChIKeyWAAJVOSYNBVSNB-UHFFFAOYSA-N
XLogP0.74
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide (CID 177226808) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide is CC(C)(CCO)n1cc(CNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)nn1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is WAAJVOSYNBVSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-20(2,9-10-26)25-13-16(22-23-25)11-21-19(29)15-5-3-14(4-6-15)12-24-17(27)7-8-18(24)28/h7-8,13-15,26H,3-6,9-12H2,1-2H3,(H,21,29).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 177226808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).