(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate

C26H52ClN3O5 — CID 160950344

About (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate

(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate (PubChem CID 160950344) has the molecular formula C26H52ClN3O5 and a molecular weight of 522.17 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate
• PubChem CID: 160950344
• Molecular Formula: C26H52ClN3O5
• Molecular Weight: 522.17 g/mol
• Exact Mass: 521.36
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate
• SMILES: C.CC(C)[C@@H](NCC1=CCCC(CO)=N1)C(=O)N1CCC(C2CCC(Cl)CC2)C(C)(C)C1.O.O.O
• InChI: InChI=1S/C25H42ClN3O2.CH4.3H2O/c1-17(2)23(27-14-20-6-5-7-21(15-30)28-20)24(31)29-13-12-22(25(3,4)16-29)18-8-10-19(26)11-9-18;;;;/h6,17-19,22-23,27,30H,5,7-16H2,1-4H3;1H4;3*1H2/t18?,19?,22?,23-;;;;/m1..../s1
• InChIKey: IJHWVXCNDBYEKS-PYXYIQLDSA-N
• XLogP: 2.55
• TPSA: 159.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.17
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate (CID 160950344) is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate is C.CC(C)[C@@H](NCC1=CCCC(CO)=N1)C(=O)N1CCC(C2CCC(Cl)CC2)C(C)(C)C1.O.O.O.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate?

The InChIKey is IJHWVXCNDBYEKS-PYXYIQLDSA-N. The full InChI is InChI=1S/C25H42ClN3O2.CH4.3H2O/c1-17(2)23(27-14-20-6-5-7-21(15-30)28-20)24(31)29-13-12-22(25(3,4)16-29)18-8-10-19(26)11-9-18;;;;/h6,17-19,22-23,27,30H,5,7-16H2,1-4H3;1H4;3*1H2/t18?,19?,22?,23-;;;;/m1..../s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate?

(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate has a molecular weight of 522.17 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-2-[[2-(hydroxymethyl)-3,4-dihydropyridin-6-yl]methylamino]-3-methylbutan-1-one;methane;trihydrate is sourced from PubChem (CID 160950344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).