(3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C25H33ClN2O3 — CID 24842604

IUPAC(3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCCCN2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C25H32N2O3.ClH/c28-25(29)22-9-5-14-26(19-22)16-18-30-17-6-15-27-23-10-3-1-7-20(23)12-13-21-8-2-4-11-24(21)27;/h1-4,7-8,10-11,22H,5-6,9,12-19H2,(H,28,29);1H/t22-;/m1./s1
InChIKeyKZSIJATXIBEPKW-VZYDHVRKSA-N
MW445.00 g/mol
LogP4.55
Rot. Bonds8

About (3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 24842604) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is (3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID24842604
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name(3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCCCN2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C25H32N2O3.ClH/c28-25(29)22-9-5-14-26(19-22)16-18-30-17-6-15-27-23-10-3-1-7-20(23)12-13-21-8-2-4-11-24(21)27;/h1-4,7-8,10-11,22H,5-6,9,12-19H2,(H,28,29);1H/t22-;/m1./s1
InChIKeyKZSIJATXIBEPKW-VZYDHVRKSA-N
XLogP4.55
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 24842604) is (3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCOCCCN2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of (3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is KZSIJATXIBEPKW-VZYDHVRKSA-N. The full InChI is InChI=1S/C25H32N2O3.ClH/c28-25(29)22-9-5-14-26(19-22)16-18-30-17-6-15-27-23-10-3-1-7-20(23)12-13-21-8-2-4-11-24(21)27;/h1-4,7-8,10-11,22H,5-6,9,12-19H2,(H,28,29);1H/t22-;/m1./s1.
What are the key properties of (3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 445.00 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 24842604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).