[3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate

C33H65ClN2O5 — CID 158189965

IUPAC[3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate
SMILESC.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CCCC(C2CCCC(CO)C2)=C1.O.O.O.O
InChIInChI=1S/C32H53ClN2O.CH4.4H2O/c1-23(2)31(20-35-16-15-30(32(3,4)22-35)26-11-13-29(33)14-12-26)34-19-24-7-5-9-27(17-24)28-10-6-8-25(18-28)21-36;;;;;/h7,13,17,23,25-26,28,30-31,34,36H,5-6,8-12,14-16,18-22H2,1-4H3;1H4;4*1H2/t25?,26?,28?,30?,31-;;;;;/m0...../s1
InChIKeyQPEJXNCYRJXRJF-PZBSSTPPSA-N
MW605.35 g/mol
LogP4.65
Rot. Bonds9

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

[3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate (PubChem CID 158189965) has the molecular formula C33H65ClN2O5 and a molecular weight of 605.35 g/mol. Its IUPAC name is [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate.

Molecular Properties

Compound Name[3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate
PubChem CID158189965
Molecular FormulaC33H65ClN2O5
Molecular Weight605.35 g/mol
Exact Mass604.46
IUPAC Name[3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate
SMILESC.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CCCC(C2CCCC(CO)C2)=C1.O.O.O.O
InChIInChI=1S/C32H53ClN2O.CH4.4H2O/c1-23(2)31(20-35-16-15-30(32(3,4)22-35)26-11-13-29(33)14-12-26)34-19-24-7-5-9-27(17-24)28-10-6-8-25(18-28)21-36;;;;;/h7,13,17,23,25-26,28,30-31,34,36H,5-6,8-12,14-16,18-22H2,1-4H3;1H4;4*1H2/t25?,26?,28?,30?,31-;;;;;/m0...../s1
InChIKeyQPEJXNCYRJXRJF-PZBSSTPPSA-N
XLogP4.65
TPSA161.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.35
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate?
The IUPAC name of [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate (CID 158189965) is [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate.
What is the SMILES notation for [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate?
The canonical SMILES for [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate is C.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CCCC(C2CCCC(CO)C2)=C1.O.O.O.O.
What is the InChIKey of [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate?
The InChIKey is QPEJXNCYRJXRJF-PZBSSTPPSA-N. The full InChI is InChI=1S/C32H53ClN2O.CH4.4H2O/c1-23(2)31(20-35-16-15-30(32(3,4)22-35)26-11-13-29(33)14-12-26)34-19-24-7-5-9-27(17-24)28-10-6-8-25(18-28)21-36;;;;;/h7,13,17,23,25-26,28,30-31,34,36H,5-6,8-12,14-16,18-22H2,1-4H3;1H4;4*1H2/t25?,26?,28?,30?,31-;;;;;/m0...../s1.
What are the key properties of [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate?
[3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate has a molecular weight of 605.35 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,3-dien-1-yl]cyclohexyl]methanol;methane;tetrahydrate is sourced from PubChem (CID 158189965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).