(2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate

C26H53ClN2O6 — CID 161231411

IUPAC(2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate
SMILESC.COCC1=CC(CN[C@H](CO)CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)=CCC1.O.O.O.O
InChIInChI=1S/C25H41ClN2O2.CH4.4H2O/c1-25(2)18-28(12-11-24(25)21-7-9-22(26)10-8-21)15-23(16-29)27-14-19-5-4-6-20(13-19)17-30-3;;;;;/h5,9,13,21,23-24,27,29H,4,6-8,10-12,14-18H2,1-3H3;1H4;4*1H2/t21?,23-,24?;;;;;/m0...../s1
InChIKeyLRKTZBZKSVWHBQ-IHBSTPBUSA-N
MW525.17 g/mol
LogP1.84
Rot. Bonds9

About (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate

(2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate (PubChem CID 161231411) has the molecular formula C26H53ClN2O6 and a molecular weight of 525.17 g/mol. Its IUPAC name is (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate.

Molecular Properties

Compound Name(2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate
PubChem CID161231411
Molecular FormulaC26H53ClN2O6
Molecular Weight525.17 g/mol
Exact Mass524.36
IUPAC Name(2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate
SMILESC.COCC1=CC(CN[C@H](CO)CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)=CCC1.O.O.O.O
InChIInChI=1S/C25H41ClN2O2.CH4.4H2O/c1-25(2)18-28(12-11-24(25)21-7-9-22(26)10-8-21)15-23(16-29)27-14-19-5-4-6-20(13-19)17-30-3;;;;;/h5,9,13,21,23-24,27,29H,4,6-8,10-12,14-18H2,1-3H3;1H4;4*1H2/t21?,23-,24?;;;;;/m0...../s1
InChIKeyLRKTZBZKSVWHBQ-IHBSTPBUSA-N
XLogP1.84
TPSA170.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.17
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate?
The IUPAC name of (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate (CID 161231411) is (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate.
What is the SMILES notation for (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate?
The canonical SMILES for (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate is C.COCC1=CC(CN[C@H](CO)CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)=CCC1.O.O.O.O.
What is the InChIKey of (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate?
The InChIKey is LRKTZBZKSVWHBQ-IHBSTPBUSA-N. The full InChI is InChI=1S/C25H41ClN2O2.CH4.4H2O/c1-25(2)18-28(12-11-24(25)21-7-9-22(26)10-8-21)15-23(16-29)27-14-19-5-4-6-20(13-19)17-30-3;;;;;/h5,9,13,21,23-24,27,29H,4,6-8,10-12,14-18H2,1-3H3;1H4;4*1H2/t21?,23-,24?;;;;;/m0...../s1.
What are the key properties of (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate?
(2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate has a molecular weight of 525.17 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]propan-1-ol;methane;tetrahydrate is sourced from PubChem (CID 161231411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).