4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide

C23H25N5O3 — CID 155349873

IUPAC4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide
SMILESC/C=C\C(=C/c1ncc(-c2cc(O)c(C(=O)NC3CC3)c(OC)c2)[nH]1)C1(C#N)CNC1
InChIInChI=1S/C23H25N5O3/c1-3-4-15(23(11-24)12-25-13-23)9-20-26-10-17(28-20)14-7-18(29)21(19(8-14)31-2)22(30)27-16-5-6-16/h3-4,7-10,16,25,29H,5-6,12-13H2,1-2H3,(H,26,28)(H,27,30)/b4-3-,15-9+
InChIKeyZCUSSEVIQLXSBT-STGUDAQOSA-N
MW419.49 g/mol
LogP2.76
Rot. Bonds7

About 4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide

4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide (PubChem CID 155349873) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide.

Molecular Properties

Compound Name4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide
PubChem CID155349873
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide
SMILESC/C=C\C(=C/c1ncc(-c2cc(O)c(C(=O)NC3CC3)c(OC)c2)[nH]1)C1(C#N)CNC1
InChIInChI=1S/C23H25N5O3/c1-3-4-15(23(11-24)12-25-13-23)9-20-26-10-17(28-20)14-7-18(29)21(19(8-14)31-2)22(30)27-16-5-6-16/h3-4,7-10,16,25,29H,5-6,12-13H2,1-2H3,(H,26,28)(H,27,30)/b4-3-,15-9+
InChIKeyZCUSSEVIQLXSBT-STGUDAQOSA-N
XLogP2.76
TPSA123.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide?
The IUPAC name of 4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide (CID 155349873) is 4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide.
What is the SMILES notation for 4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide?
The canonical SMILES for 4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide is C/C=C\C(=C/c1ncc(-c2cc(O)c(C(=O)NC3CC3)c(OC)c2)[nH]1)C1(C#N)CNC1.
What is the InChIKey of 4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide?
The InChIKey is ZCUSSEVIQLXSBT-STGUDAQOSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-3-4-15(23(11-24)12-25-13-23)9-20-26-10-17(28-20)14-7-18(29)21(19(8-14)31-2)22(30)27-16-5-6-16/h3-4,7-10,16,25,29H,5-6,12-13H2,1-2H3,(H,26,28)(H,27,30)/b4-3-,15-9+.
What are the key properties of 4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide?
4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide has a molecular weight of 419.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1E,3Z)-2-(3-cyanoazetidin-3-yl)penta-1,3-dienyl]-1H-imidazol-5-yl]-N-cyclopropyl-2-hydroxy-6-methoxybenzamide is sourced from PubChem (CID 155349873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).