(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate

C32H66ClN3O5 — CID 162061183

IUPAC(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate
SMILESC.COC1CCCCC1OC1CC=C(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)CN1.O.O.O
InChIInChI=1S/C31H56ClN3O2.CH4.3H2O/c1-22(2)27(20-35-17-16-26(31(3,4)21-35)24-11-13-25(32)14-12-24)33-18-23-10-15-30(34-19-23)37-29-9-7-6-8-28(29)36-5;;;;/h10,22,24-30,33-34H,6-9,11-21H2,1-5H3;1H4;3*1H2/t24?,25?,26?,27-,28?,29?,30?;;;;/m0..../s1
InChIKeyJYFCGHNAQQQNJK-JIRDZMLXSA-N
MW608.35 g/mol
LogP4.13
Rot. Bonds10

About (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate

(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate (PubChem CID 162061183) has the molecular formula C32H66ClN3O5 and a molecular weight of 608.35 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate
PubChem CID162061183
Molecular FormulaC32H66ClN3O5
Molecular Weight608.35 g/mol
Exact Mass607.47
IUPAC Name(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate
SMILESC.COC1CCCCC1OC1CC=C(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)CN1.O.O.O
InChIInChI=1S/C31H56ClN3O2.CH4.3H2O/c1-22(2)27(20-35-17-16-26(31(3,4)21-35)24-11-13-25(32)14-12-24)33-18-23-10-15-30(34-19-23)37-29-9-7-6-8-28(29)36-5;;;;/h10,22,24-30,33-34H,6-9,11-21H2,1-5H3;1H4;3*1H2/t24?,25?,26?,27-,28?,29?,30?;;;;/m0..../s1
InChIKeyJYFCGHNAQQQNJK-JIRDZMLXSA-N
XLogP4.13
TPSA140.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.35
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate (CID 162061183) is (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate is C.COC1CCCCC1OC1CC=C(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)CN1.O.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate?
The InChIKey is JYFCGHNAQQQNJK-JIRDZMLXSA-N. The full InChI is InChI=1S/C31H56ClN3O2.CH4.3H2O/c1-22(2)27(20-35-17-16-26(31(3,4)21-35)24-11-13-25(32)14-12-24)33-18-23-10-15-30(34-19-23)37-29-9-7-6-8-28(29)36-5;;;;/h10,22,24-30,33-34H,6-9,11-21H2,1-5H3;1H4;3*1H2/t24?,25?,26?,27-,28?,29?,30?;;;;/m0..../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate?
(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate has a molecular weight of 608.35 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[2-(2-methoxycyclohexyl)oxy-1,2,3,6-tetrahydropyridin-5-yl]methyl]-3-methylbutan-2-amine;methane;trihydrate is sourced from PubChem (CID 162061183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).