(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate

C29H59ClN2O5 — CID 157136592

IUPAC(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate
SMILESC.COCC1=CC(CN[C@H](CC(C)C)CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)=CCC1.O.O.O.O
InChIInChI=1S/C28H47ClN2O.CH4.4H2O/c1-21(2)15-26(30-17-22-7-6-8-23(16-22)19-32-5)18-31-14-13-27(28(3,4)20-31)24-9-11-25(29)12-10-24;;;;;/h7,11,16,21,24,26-27,30H,6,8-10,12-15,17-20H2,1-5H3;1H4;4*1H2/t24?,26-,27?;;;;;/m1...../s1
InChIKeyFTUKYQRGMWIMLP-XIWXMPLZSA-N
MW551.25 g/mol
LogP3.89
Rot. Bonds10

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate (PubChem CID 157136592) has the molecular formula C29H59ClN2O5 and a molecular weight of 551.25 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate
PubChem CID157136592
Molecular FormulaC29H59ClN2O5
Molecular Weight551.25 g/mol
Exact Mass550.41
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate
SMILESC.COCC1=CC(CN[C@H](CC(C)C)CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)=CCC1.O.O.O.O
InChIInChI=1S/C28H47ClN2O.CH4.4H2O/c1-21(2)15-26(30-17-22-7-6-8-23(16-22)19-32-5)18-31-14-13-27(28(3,4)20-31)24-9-11-25(29)12-10-24;;;;;/h7,11,16,21,24,26-27,30H,6,8-10,12-15,17-20H2,1-5H3;1H4;4*1H2/t24?,26-,27?;;;;;/m1...../s1
InChIKeyFTUKYQRGMWIMLP-XIWXMPLZSA-N
XLogP3.89
TPSA150.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.25
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate (CID 157136592) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate is C.COCC1=CC(CN[C@H](CC(C)C)CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)=CCC1.O.O.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate?
The InChIKey is FTUKYQRGMWIMLP-XIWXMPLZSA-N. The full InChI is InChI=1S/C28H47ClN2O.CH4.4H2O/c1-21(2)15-26(30-17-22-7-6-8-23(16-22)19-32-5)18-31-14-13-27(28(3,4)20-31)24-9-11-25(29)12-10-24;;;;;/h7,11,16,21,24,26-27,30H,6,8-10,12-15,17-20H2,1-5H3;1H4;4*1H2/t24?,26-,27?;;;;;/m1...../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate?
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate has a molecular weight of 551.25 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpentan-2-amine;methane;tetrahydrate is sourced from PubChem (CID 157136592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).