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

C34H67ClN2O5 — CID 159581608

IUPAC(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate
SMILESC.COCC1CCCCC1C1=CC(CN[C@@H](CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)C(C)C)=CCC1.O.O.O.O
InChIInChI=1S/C33H55ClN2O.CH4.4H2O/c1-24(2)32(21-36-18-17-31(33(3,4)23-36)26-13-15-29(34)16-14-26)35-20-25-9-8-11-27(19-25)30-12-7-6-10-28(30)22-37-5;;;;;/h9,15,19,24,26,28,30-32,35H,6-8,10-14,16-18,20-23H2,1-5H3;1H4;4*1H2/t26?,28?,30?,31?,32-;;;;;/m0...../s1
InChIKeyZRUAIKOSPBRLPZ-XWMJWWCGSA-N
MW619.37 g/mol
LogP5.31
Rot. Bonds10

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

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate (PubChem CID 159581608) has the molecular formula C34H67ClN2O5 and a molecular weight of 619.37 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate
PubChem CID159581608
Molecular FormulaC34H67ClN2O5
Molecular Weight619.37 g/mol
Exact Mass618.47
IUPAC Name(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate
SMILESC.COCC1CCCCC1C1=CC(CN[C@@H](CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)C(C)C)=CCC1.O.O.O.O
InChIInChI=1S/C33H55ClN2O.CH4.4H2O/c1-24(2)32(21-36-18-17-31(33(3,4)23-36)26-13-15-29(34)16-14-26)35-20-25-9-8-11-27(19-25)30-12-7-6-10-28(30)22-37-5;;;;;/h9,15,19,24,26,28,30-32,35H,6-8,10-14,16-18,20-23H2,1-5H3;1H4;4*1H2/t26?,28?,30?,31?,32-;;;;;/m0...../s1
InChIKeyZRUAIKOSPBRLPZ-XWMJWWCGSA-N
XLogP5.31
TPSA150.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.37
LogP ≤ 55.31
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-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-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-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate (CID 159581608) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-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-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate is C.COCC1CCCCC1C1=CC(CN[C@@H](CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)C(C)C)=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-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate?
The InChIKey is ZRUAIKOSPBRLPZ-XWMJWWCGSA-N. The full InChI is InChI=1S/C33H55ClN2O.CH4.4H2O/c1-24(2)32(21-36-18-17-31(33(3,4)23-36)26-13-15-29(34)16-14-26)35-20-25-9-8-11-27(19-25)30-12-7-6-10-28(30)22-37-5;;;;;/h9,15,19,24,26,28,30-32,35H,6-8,10-14,16-18,20-23H2,1-5H3;1H4;4*1H2/t26?,28?,30?,31?,32-;;;;;/m0...../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate?
(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate has a molecular weight of 619.37 g/mol, XLogP of 5.31, 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-[2-(methoxymethyl)cyclohexyl]cyclohexa-1,5-dien-1-yl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate is sourced from PubChem (CID 159581608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).