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

C24H30Cl2N2O3 — CID 24842596

IUPAC(3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3CCc3ccc(Cl)cc32)C1
InChIInChI=1S/C24H29ClN2O3.ClH/c25-21-10-9-19-8-7-18-4-1-2-6-22(18)27(23(19)16-21)13-15-30-14-12-26-11-3-5-20(17-26)24(28)29;/h1-2,4,6,9-10,16,20H,3,5,7-8,11-15,17H2,(H,28,29);1H/t20-;/m1./s1
InChIKeyDONMADPWKKWSOE-VEIFNGETSA-N
MW465.42 g/mol
LogP4.81
Rot. Bonds7

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

(3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 24842596) has the molecular formula C24H30Cl2N2O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID24842596
Molecular FormulaC24H30Cl2N2O3
Molecular Weight465.42 g/mol
Exact Mass464.16
IUPAC Name(3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3CCc3ccc(Cl)cc32)C1
InChIInChI=1S/C24H29ClN2O3.ClH/c25-21-10-9-19-8-7-18-4-1-2-6-22(18)27(23(19)16-21)13-15-30-14-12-26-11-3-5-20(17-26)24(28)29;/h1-2,4,6,9-10,16,20H,3,5,7-8,11-15,17H2,(H,28,29);1H/t20-;/m1./s1
InChIKeyDONMADPWKKWSOE-VEIFNGETSA-N
XLogP4.81
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 54.81
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-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 24842596) is (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3CCc3ccc(Cl)cc32)C1.
What is the InChIKey of (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is DONMADPWKKWSOE-VEIFNGETSA-N. The full InChI is InChI=1S/C24H29ClN2O3.ClH/c25-21-10-9-19-8-7-18-4-1-2-6-22(18)27(23(19)16-21)13-15-30-14-12-26-11-3-5-20(17-26)24(28)29;/h1-2,4,6,9-10,16,20H,3,5,7-8,11-15,17H2,(H,28,29);1H/t20-;/m1./s1.
What are the key properties of (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 465.42 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 24842596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).