(2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride

C40H77Cl2N3O2 — CID 25207978

IUPAC(2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride
SMILESC[C@H]1N[C@H](CCCCCCCCCCC2=C[C@@H](CCCCCCCCCC[C@@H]3CC[C@@H](O)[C@@H](C)N3)[C@@H]3CCCN3C2)CC[C@H]1O.Cl.Cl
InChIInChI=1S/C40H75N3O2.2ClH/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37;;/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3;2*1H/t32-,33-,35-,36-,37-,38+,39-,40-;;/m1../s1
InChIKeyMEZORUBSKPDZIK-OMIBFQOASA-N
MW702.98 g/mol
LogP9.66
Rot. Bonds22

About (2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride

(2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride (PubChem CID 25207978) has the molecular formula C40H77Cl2N3O2 and a molecular weight of 702.98 g/mol. Its IUPAC name is (2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride
PubChem CID25207978
Molecular FormulaC40H77Cl2N3O2
Molecular Weight702.98 g/mol
Exact Mass701.54
IUPAC Name(2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride
SMILESC[C@H]1N[C@H](CCCCCCCCCCC2=C[C@@H](CCCCCCCCCC[C@@H]3CC[C@@H](O)[C@@H](C)N3)[C@@H]3CCCN3C2)CC[C@H]1O.Cl.Cl
InChIInChI=1S/C40H75N3O2.2ClH/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37;;/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3;2*1H/t32-,33-,35-,36-,37-,38+,39-,40-;;/m1../s1
InChIKeyMEZORUBSKPDZIK-OMIBFQOASA-N
XLogP9.66
TPSA67.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride with MolForge

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Related Compounds

(2S,3S,6R)-6-(12-hydroxydodecyl)-2-methylpiperidin-3-ol
CID 100961122
(2R,3R,6S)-6-[10-[8-[10-[(2S,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol
CID 14335265
6-[10-[8-[10-(5-hydroxy-6-methylpiperidin-2-yl)decyl]-2,3-dihydro-1H-indolizin-4-ium-6-yl]decyl]-2-methylpiperidin-3-ol
CID 14335261
(2R,3R,6S)-6-[(10S)-10-hydroxydodecyl]-2-methylpiperidin-3-ol
CID 162990580
(2S,3S,6R)-2-methyl-6-propylpiperidin-3-ol
CID 11790065
(2R,5R)-2,5-dipentylpyrrolidine;hydrochloride
CID 44889697
(2S,6R)-2-methyl-6-pentadecylpiperidine;hydrochloride
CID 24774422
(8R,8aR)-8-hexyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 101105424
(2S,6R)-2-methyl-6-nonylpiperidine;hydrochloride
CID 71739126
14-[5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one
CID 72829813
cis-(1S,2R)-2-pyrrolidin-1-ylcyclohexan-1-ol
CID 23656399
trans-(1R,2R)-2-(azepan-1-yl)cyclobutan-1-ol
CID 131701520

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride?
The IUPAC name of (2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride (CID 25207978) is (2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride.
What is the SMILES notation for (2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride?
The canonical SMILES for (2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride is C[C@H]1N[C@H](CCCCCCCCCCC2=C[C@@H](CCCCCCCCCC[C@@H]3CC[C@@H](O)[C@@H](C)N3)[C@@H]3CCCN3C2)CC[C@H]1O.Cl.Cl.
What is the InChIKey of (2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride?
The InChIKey is MEZORUBSKPDZIK-OMIBFQOASA-N. The full InChI is InChI=1S/C40H75N3O2.2ClH/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37;;/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3;2*1H/t32-,33-,35-,36-,37-,38+,39-,40-;;/m1../s1.
What are the key properties of (2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride?
(2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride has a molecular weight of 702.98 g/mol, XLogP of 9.66, 22 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-6-[10-[(8R,8aS)-6-[10-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]decyl]-1,2,3,5,8,8a-hexahydroindolizin-8-yl]decyl]-2-methylpiperidin-3-ol;dihydrochloride is sourced from PubChem (CID 25207978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).