4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine

C31H46N2O5 — CID 72944606

IUPAC4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](Oc3ccc(CN4CCC(N5CCCCC5)CC4)cc3)O[C@@H]3O[C@]4(C)CC1[C@@]23OO4
InChIInChI=1S/C31H46N2O5/c1-21-7-12-26-22(2)28(35-29-31(26)27(21)19-30(3,36-29)37-38-31)34-25-10-8-23(9-11-25)20-32-17-13-24(14-18-32)33-15-5-4-6-16-33/h8-11,21-22,24,26-29H,4-7,12-20H2,1-3H3/t21-,22-,26?,27?,28+,29-,30+,31+/m1/s1
InChIKeyMNNYIHMMPPZONV-VURGCYMMSA-N
MW526.72 g/mol
LogP5.33
Rot. Bonds5

About 4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine

4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine (PubChem CID 72944606) has the molecular formula C31H46N2O5 and a molecular weight of 526.72 g/mol. Its IUPAC name is 4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine
PubChem CID72944606
Molecular FormulaC31H46N2O5
Molecular Weight526.72 g/mol
Exact Mass526.34
IUPAC Name4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](Oc3ccc(CN4CCC(N5CCCCC5)CC4)cc3)O[C@@H]3O[C@]4(C)CC1[C@@]23OO4
InChIInChI=1S/C31H46N2O5/c1-21-7-12-26-22(2)28(35-29-31(26)27(21)19-30(3,36-29)37-38-31)34-25-10-8-23(9-11-25)20-32-17-13-24(14-18-32)33-15-5-4-6-16-33/h8-11,21-22,24,26-29H,4-7,12-20H2,1-3H3/t21-,22-,26?,27?,28+,29-,30+,31+/m1/s1
InChIKeyMNNYIHMMPPZONV-VURGCYMMSA-N
XLogP5.33
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine?
The IUPAC name of 4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine (CID 72944606) is 4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine.
What is the SMILES notation for 4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine?
The canonical SMILES for 4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine is C[C@@H]1CCC2[C@@H](C)[C@@H](Oc3ccc(CN4CCC(N5CCCCC5)CC4)cc3)O[C@@H]3O[C@]4(C)CC1[C@@]23OO4.
What is the InChIKey of 4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine?
The InChIKey is MNNYIHMMPPZONV-VURGCYMMSA-N. The full InChI is InChI=1S/C31H46N2O5/c1-21-7-12-26-22(2)28(35-29-31(26)27(21)19-30(3,36-29)37-38-31)34-25-10-8-23(9-11-25)20-32-17-13-24(14-18-32)33-15-5-4-6-16-33/h8-11,21-22,24,26-29H,4-7,12-20H2,1-3H3/t21-,22-,26?,27?,28+,29-,30+,31+/m1/s1.
What are the key properties of 4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine?
4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine has a molecular weight of 526.72 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-1-[[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]methyl]piperidine is sourced from PubChem (CID 72944606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).