(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride

C26H32ClNO3 — CID 45264600

IUPAC(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCCOCC=C2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C26H31NO3.ClH/c28-26(29)22-9-5-15-27(19-22)16-6-17-30-18-14-25-23-10-3-1-7-20(23)12-13-21-8-2-4-11-24(21)25;/h1-4,7-8,10-11,14,22H,5-6,9,12-13,15-19H2,(H,28,29);1H/t22-;/m1./s1
InChIKeyKMRPZFKZVFBUIX-VZYDHVRKSA-N
MW442.00 g/mol
LogP4.84
Rot. Bonds7

About (3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45264600) has the molecular formula C26H32ClNO3 and a molecular weight of 442.00 g/mol. Its IUPAC name is (3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45264600
Molecular FormulaC26H32ClNO3
Molecular Weight442.00 g/mol
Exact Mass441.21
IUPAC Name(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCCOCC=C2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C26H31NO3.ClH/c28-26(29)22-9-5-15-27(19-22)16-6-17-30-18-14-25-23-10-3-1-7-20(23)12-13-21-8-2-4-11-24(21)25;/h1-4,7-8,10-11,14,22H,5-6,9,12-13,15-19H2,(H,28,29);1H/t22-;/m1./s1
InChIKeyKMRPZFKZVFBUIX-VZYDHVRKSA-N
XLogP4.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride (CID 45264600) is (3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCCOCC=C2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of (3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is KMRPZFKZVFBUIX-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H31NO3.ClH/c28-26(29)22-9-5-15-27(19-22)16-6-17-30-18-14-25-23-10-3-1-7-20(23)12-13-21-8-2-4-11-24(21)25;/h1-4,7-8,10-11,14,22H,5-6,9,12-13,15-19H2,(H,28,29);1H/t22-;/m1./s1.
What are the key properties of (3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 442.00 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).