1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride

C24H29ClN2O2 — CID 70009181

IUPAC1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCCN1C/C=C/CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H28N2O2.ClH/c27-24(28)23-13-5-6-16-25(23)17-7-8-18-26-21-11-3-1-9-19(21)14-15-20-10-2-4-12-22(20)26;/h1-4,7-12,23H,5-6,13-18H2,(H,27,28);1H/b8-7+;
InChIKeyJOMMGZXDLMVWRU-USRGLUTNSA-N
MW412.96 g/mol
LogP4.84
Rot. Bonds5

About 1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride

1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride (PubChem CID 70009181) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride
PubChem CID70009181
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCCN1C/C=C/CN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H28N2O2.ClH/c27-24(28)23-13-5-6-16-25(23)17-7-8-18-26-21-11-3-1-9-19(21)14-15-20-10-2-4-12-22(20)26;/h1-4,7-12,23H,5-6,13-18H2,(H,27,28);1H/b8-7+;
InChIKeyJOMMGZXDLMVWRU-USRGLUTNSA-N
XLogP4.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride
CID 70010385
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
1-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)butan-2-yl]piperidine-2-carboxylic acid
CID 18521539
1-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-2-yl]ethenol
CID 20657930
1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-2-carboxylic acid
CID 122040340
1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid
CID 77047205
1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356737
(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237
1-(2-cyclobutylideneethyl)pyrrolidine-2-carboxylic acid
CID 69356985
1-(pyridin-2-ylmethyl)piperidine-2-carboxylic acid
CID 3310789
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-2-carboxylic acid
CID 82224049
1-(3-methylbut-2-enyl)piperidine-2-carboxylic acid
CID 43441382

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride (CID 70009181) is 1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCCN1C/C=C/CN1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride?
The InChIKey is JOMMGZXDLMVWRU-USRGLUTNSA-N. The full InChI is InChI=1S/C24H28N2O2.ClH/c27-24(28)23-13-5-6-16-25(23)17-7-8-18-26-21-11-3-1-9-19(21)14-15-20-10-2-4-12-22(20)26;/h1-4,7-12,23H,5-6,13-18H2,(H,27,28);1H/b8-7+;.
What are the key properties of 1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride?
1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride has a molecular weight of 412.96 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70009181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).