1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine

C30H45NO4 — CID 89274457

IUPAC1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine
SMILESC[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(c3ccc(OCCN4CCCCC4)cc3)CC2)O1
InChIInChI=1S/C30H45NO4/c1-29(27-21-23-6-5-7-24(20-23)22-27)33-30(35-34-29)14-12-26(13-15-30)25-8-10-28(11-9-25)32-19-18-31-16-3-2-4-17-31/h8-11,23-24,26-27H,2-7,12-22H2,1H3/t23?,24?,26?,27?,29-,30?/m0/s1
InChIKeyIQTRGGVCEJUEFX-VBKATVRYSA-N
MW483.69 g/mol
LogP6.82
Rot. Bonds6

About 1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine

1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine (PubChem CID 89274457) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is 1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine
PubChem CID89274457
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Name1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine
SMILESC[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(c3ccc(OCCN4CCCCC4)cc3)CC2)O1
InChIInChI=1S/C30H45NO4/c1-29(27-21-23-6-5-7-24(20-23)22-27)33-30(35-34-29)14-12-26(13-15-30)25-8-10-28(11-9-25)32-19-18-31-16-3-2-4-17-31/h8-11,23-24,26-27H,2-7,12-22H2,1H3/t23?,24?,26?,27?,29-,30?/m0/s1
InChIKeyIQTRGGVCEJUEFX-VBKATVRYSA-N
XLogP6.82
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-[3-[4-(4-piperidin-1-ylcyclohexyl)phenoxy]propyl]piperidine
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine (CID 89274457) is 1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine is C[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(c3ccc(OCCN4CCCCC4)cc3)CC2)O1.
What is the InChIKey of 1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine?
The InChIKey is IQTRGGVCEJUEFX-VBKATVRYSA-N. The full InChI is InChI=1S/C30H45NO4/c1-29(27-21-23-6-5-7-24(20-23)22-27)33-30(35-34-29)14-12-26(13-15-30)25-8-10-28(11-9-25)32-19-18-31-16-3-2-4-17-31/h8-11,23-24,26-27H,2-7,12-22H2,1H3/t23?,24?,26?,27?,29-,30?/m0/s1.
What are the key properties of 1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine?
1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine has a molecular weight of 483.69 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]phenoxy]ethyl]piperidine is sourced from PubChem (CID 89274457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).