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

C24H29ClN2O2 — CID 70010385

IUPAC1-[(Z)-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-CFYXSCKTSA-N
MW412.96 g/mol
LogP4.84
Rot. Bonds5

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

1-[(Z)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride (PubChem CID 70010385) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 1-[(Z)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride
PubChem CID70010385
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name1-[(Z)-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-CFYXSCKTSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(Z)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride (CID 70010385) is 1-[(Z)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(Z)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(Z)-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-[(Z)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride?
The InChIKey is JOMMGZXDLMVWRU-CFYXSCKTSA-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-[(Z)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride?
1-[(Z)-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-[(Z)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)but-2-enyl]piperidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70010385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).