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

C27H55ClN2O6 — CID 162263854

IUPAC(3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate
SMILESC.COCC1=CC(CN[C@@H](CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)C(C)O)=CCC1.O.O.O.O
InChIInChI=1S/C26H43ClN2O2.CH4.4H2O/c1-19(30)25(28-15-20-6-5-7-21(14-20)17-31-4)16-29-13-12-24(26(2,3)18-29)22-8-10-23(27)11-9-22;;;;;/h6,10,14,19,22,24-25,28,30H,5,7-9,11-13,15-18H2,1-4H3;1H4;4*1H2/t19?,22?,24?,25-;;;;;/m0...../s1
InChIKeyMXVWGSSCRMKNCN-PZSASNJKSA-N
MW539.20 g/mol
LogP2.23
Rot. Bonds9

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

(3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate (PubChem CID 162263854) has the molecular formula C27H55ClN2O6 and a molecular weight of 539.20 g/mol. Its IUPAC name is (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate.

Molecular Properties

Compound Name(3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate
PubChem CID162263854
Molecular FormulaC27H55ClN2O6
Molecular Weight539.20 g/mol
Exact Mass538.37
IUPAC Name(3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate
SMILESC.COCC1=CC(CN[C@@H](CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)C(C)O)=CCC1.O.O.O.O
InChIInChI=1S/C26H43ClN2O2.CH4.4H2O/c1-19(30)25(28-15-20-6-5-7-21(14-20)17-31-4)16-29-13-12-24(26(2,3)18-29)22-8-10-23(27)11-9-22;;;;;/h6,10,14,19,22,24-25,28,30H,5,7-9,11-13,15-18H2,1-4H3;1H4;4*1H2/t19?,22?,24?,25-;;;;;/m0...../s1
InChIKeyMXVWGSSCRMKNCN-PZSASNJKSA-N
XLogP2.23
TPSA170.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.20
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate?
The IUPAC name of (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate (CID 162263854) is (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate.
What is the SMILES notation for (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate?
The canonical SMILES for (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate is C.COCC1=CC(CN[C@@H](CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)C(C)O)=CCC1.O.O.O.O.
What is the InChIKey of (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate?
The InChIKey is MXVWGSSCRMKNCN-PZSASNJKSA-N. The full InChI is InChI=1S/C26H43ClN2O2.CH4.4H2O/c1-19(30)25(28-15-20-6-5-7-21(14-20)17-31-4)16-29-13-12-24(26(2,3)18-29)22-8-10-23(27)11-9-22;;;;;/h6,10,14,19,22,24-25,28,30H,5,7-9,11-13,15-18H2,1-4H3;1H4;4*1H2/t19?,22?,24?,25-;;;;;/m0...../s1.
What are the key properties of (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate?
(3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate has a molecular weight of 539.20 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol;methane;tetrahydrate is sourced from PubChem (CID 162263854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).