1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol

C43H64N2O4 — CID 163952521

IUPAC1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol
SMILESOC1CCN(CCCCCCOC2=CCC(C(=C3C4CC5CC4CC35)c3ccc(OCCCCCCN4CCC(O)CC4)cc3)C=C2)CC1
InChIInChI=1S/C43H64N2O4/c46-36-17-23-44(24-18-36)21-5-1-3-7-27-48-38-13-9-32(10-14-38)42(43-40-30-34-29-35(40)31-41(34)43)33-11-15-39(16-12-33)49-28-8-4-2-6-22-45-25-19-37(47)20-26-45/h9-11,13-16,33-37,40-41,46-47H,1-8,12,17-31H2
InChIKeySAOITLUHCUOREW-UHFFFAOYSA-N
MW672.99 g/mol
LogP8.01
Rot. Bonds18

About 1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol

1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol (PubChem CID 163952521) has the molecular formula C43H64N2O4 and a molecular weight of 672.99 g/mol. Its IUPAC name is 1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol
PubChem CID163952521
Molecular FormulaC43H64N2O4
Molecular Weight672.99 g/mol
Exact Mass672.49
IUPAC Name1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol
SMILESOC1CCN(CCCCCCOC2=CCC(C(=C3C4CC5CC4CC35)c3ccc(OCCCCCCN4CCC(O)CC4)cc3)C=C2)CC1
InChIInChI=1S/C43H64N2O4/c46-36-17-23-44(24-18-36)21-5-1-3-7-27-48-38-13-9-32(10-14-38)42(43-40-30-34-29-35(40)31-41(34)43)33-11-15-39(16-12-33)49-28-8-4-2-6-22-45-25-19-37(47)20-26-45/h9-11,13-16,33-37,40-41,46-47H,1-8,12,17-31H2
InChIKeySAOITLUHCUOREW-UHFFFAOYSA-N
XLogP8.01
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.99
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol with MolForge

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Related Compounds

1-[2-(4-bromophenoxy)ethyl]piperidin-4-ol
CID 39423005
4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
(2-phenylcyclopropyl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 72962194
1-[3-(3-methylphenoxy)propyl]piperidin-4-ol
CID 39352208
1-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexyl]piperidin-4-ol
CID 56675822
N-[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 23446484
1-[2-[4-(4-hydroxy-4-methylcyclohexyl)phenoxy]ethyl]piperidin-4-ol
CID 163522241
4-[4-[4-[2-[4-[2-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]ethynyl]phenyl]ethynyl]benzoyl]sulfanylcyclohexa-1,5-dien-1-yl]oxybutyl 2-methylprop-2-enoate
CID 155241864
cyclopropyl-[4-[3-(4-pyridin-4-ylpiperidin-1-yl)propoxy]phenyl]methanone
CID 162643335
4-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]benzoic acid
CID 166176353
4-[(E)-1-[4-[2-(aziridin-1-yl)ethoxy]cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]cyclohexa-2,4-dien-1-ol
CID 138493132

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol?
The IUPAC name of 1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol (CID 163952521) is 1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol.
What is the SMILES notation for 1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol?
The canonical SMILES for 1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol is OC1CCN(CCCCCCOC2=CCC(C(=C3C4CC5CC4CC35)c3ccc(OCCCCCCN4CCC(O)CC4)cc3)C=C2)CC1.
What is the InChIKey of 1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol?
The InChIKey is SAOITLUHCUOREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N2O4/c46-36-17-23-44(24-18-36)21-5-1-3-7-27-48-38-13-9-32(10-14-38)42(43-40-30-34-29-35(40)31-41(34)43)33-11-15-39(16-12-33)49-28-8-4-2-6-22-45-25-19-37(47)20-26-45/h9-11,13-16,33-37,40-41,46-47H,1-8,12,17-31H2.
What are the key properties of 1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol?
1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol has a molecular weight of 672.99 g/mol, XLogP of 8.01, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[[4-[6-(4-hydroxypiperidin-1-yl)hexoxy]phenyl]-(2-tricyclo[3.3.0.03,7]octanylidene)methyl]cyclohexa-1,5-dien-1-yl]oxyhexyl]piperidin-4-ol is sourced from PubChem (CID 163952521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).