6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide

C25H27Cl2N5O3 — CID 174229209

About 6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide

6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide (PubChem CID 174229209) has the molecular formula C25H27Cl2N5O3 and a molecular weight of 516.43 g/mol. Its IUPAC name is 6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide
• PubChem CID: 174229209
• Molecular Formula: C25H27Cl2N5O3
• Molecular Weight: 516.43 g/mol
• Exact Mass: 515.15
• IUPAC Name: 6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide
• SMILES: C[C@@H]1C[C@H](OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CCN1c1ccc(C(N)=NO)cn1
• InChI: InChI=1S/C25H27Cl2N5O3/c1-14-11-17(9-10-32(14)21-8-7-16(12-29-21)25(28)30-33)34-13-18-23(31-35-24(18)15-5-6-15)22-19(26)3-2-4-20(22)27/h2-4,7-8,12,14-15,17,33H,5-6,9-11,13H2,1H3,(H2,28,30)/t14-,17-/m1/s1
• InChIKey: HRLXSNZIAQLGSM-RHSMWYFYSA-N
• XLogP: 5.59
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide?

The IUPAC name of 6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide (CID 174229209) is 6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide.

What is the SMILES notation for 6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide?

The canonical SMILES for 6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide is C[C@@H]1C[C@H](OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CCN1c1ccc(C(N)=NO)cn1.

What is the InChIKey of 6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide?

The InChIKey is HRLXSNZIAQLGSM-RHSMWYFYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O3/c1-14-11-17(9-10-32(14)21-8-7-16(12-29-21)25(28)30-33)34-13-18-23(31-35-24(18)15-5-6-15)22-19(26)3-2-4-20(22)27/h2-4,7-8,12,14-15,17,33H,5-6,9-11,13H2,1H3,(H2,28,30)/t14-,17-/m1/s1.

What are the key properties of 6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide?

6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide has a molecular weight of 516.43 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4R)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylpiperidin-1-yl]-N'-hydroxypyridine-3-carboximidamide is sourced from PubChem (CID 174229209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).