(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate

C34H76ClN3O6S — CID 157239130

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate
SMILESC.CC1C=CCCC1SNCC1CCCC(CN[C@@H](CN2CC[C@H](C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1.O.O.O.O.O.O
InChIInChI=1S/C33H60ClN3S.CH4.6H2O/c1-24(2)31(22-37-18-17-30(33(4,5)23-37)28-13-15-29(34)16-14-28)35-20-26-10-8-11-27(19-26)21-36-38-32-12-7-6-9-25(32)3;;;;;;;/h6,9,24-32,35-36H,7-8,10-23H2,1-5H3;1H4;6*1H2/t25?,26?,27?,28?,29?,30-,31+,32?;;;;;;;/m1......./s1
InChIKeyCIUNJPVFDBTWFG-RZBNCRGMSA-N
MW690.52 g/mol
LogP3.83
Rot. Bonds11

About (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate (PubChem CID 157239130) has the molecular formula C34H76ClN3O6S and a molecular weight of 690.52 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate
PubChem CID157239130
Molecular FormulaC34H76ClN3O6S
Molecular Weight690.52 g/mol
Exact Mass689.51
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate
SMILESC.CC1C=CCCC1SNCC1CCCC(CN[C@@H](CN2CC[C@H](C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1.O.O.O.O.O.O
InChIInChI=1S/C33H60ClN3S.CH4.6H2O/c1-24(2)31(22-37-18-17-30(33(4,5)23-37)28-13-15-29(34)16-14-28)35-20-26-10-8-11-27(19-26)21-36-38-32-12-7-6-9-25(32)3;;;;;;;/h6,9,24-32,35-36H,7-8,10-23H2,1-5H3;1H4;6*1H2/t25?,26?,27?,28?,29?,30-,31+,32?;;;;;;;/m1......./s1
InChIKeyCIUNJPVFDBTWFG-RZBNCRGMSA-N
XLogP3.83
TPSA216.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate with MolForge

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Related Compounds

(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[3-[(dimethylamino)methyl]cyclohexyl]cyclohexyl]methyl]-3-methylbutan-2-amine;methane;tetrahydrate
CID 159091460
[4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate
CID 160975336
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-propan-2-ylsulfanylpyrrolidin-3-yl]methyl]butan-2-amine
CID 58457358
[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate
CID 158631219
4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate
CID 162022003
[3-chloro-5-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohex-2-en-1-yl]methanol
CID 58457711
N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]methanediamine;cyclopropylcyclohexane;trihydrate
CID 158631223
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
CID 58457611
[5-[2-[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]ethoxy]cyclohex-2-en-1-yl]methanol;methane;tetrahydrate
CID 157154631
N-[(2S,3R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-hydroxybutan-2-yl]-3-(hydroxymethyl)cyclohexane-1-carboxamide;methane;trihydrate
CID 159459281
(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[3-[[(4-fluorocyclohexyl)sulfanylamino]methyl]cyclohexyl]methyl]-3-methylbutan-2-amine
CID 58457850
N'-[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-N-(3-ethoxypropyl)methanediamine;methane;tetrahydrate
CID 157312759

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate (CID 157239130) is (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate is C.CC1C=CCCC1SNCC1CCCC(CN[C@@H](CN2CC[C@H](C3CCC(Cl)CC3)C(C)(C)C2)C(C)C)C1.O.O.O.O.O.O.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate?
The InChIKey is CIUNJPVFDBTWFG-RZBNCRGMSA-N. The full InChI is InChI=1S/C33H60ClN3S.CH4.6H2O/c1-24(2)31(22-37-18-17-30(33(4,5)23-37)28-13-15-29(34)16-14-28)35-20-26-10-8-11-27(19-26)21-36-38-32-12-7-6-9-25(32)3;;;;;;;/h6,9,24-32,35-36H,7-8,10-23H2,1-5H3;1H4;6*1H2/t25?,26?,27?,28?,29?,30-,31+,32?;;;;;;;/m1......./s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate?
(2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate has a molecular weight of 690.52 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[[(2-methylcyclohex-3-en-1-yl)sulfanylamino]methyl]cyclohexyl]methyl]butan-2-amine;methane;hexahydrate is sourced from PubChem (CID 157239130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).