1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

C24H29ClN2O3 — CID 45260614

IUPAC1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CCCN(CCOCCN2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C24H28N2O3.ClH/c27-24(28)21-8-5-13-25(18-21)14-16-29-17-15-26-22-9-3-1-6-19(22)11-12-20-7-2-4-10-23(20)26;/h1-4,6-10H,5,11-18H2,(H,27,28);1H
InChIKeyZMUYUWQUPFUUSI-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.08
Rot. Bonds7

About 1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45260614) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID45260614
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CCCN(CCOCCN2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C24H28N2O3.ClH/c27-24(28)21-8-5-13-25(18-21)14-16-29-17-15-26-22-9-3-1-6-19(22)11-12-20-7-2-4-10-23(20)26;/h1-4,6-10H,5,11-18H2,(H,27,28);1H
InChIKeyZMUYUWQUPFUUSI-UHFFFAOYSA-N
XLogP4.08
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.08
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 1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45260614) is 1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cl.O=C(O)C1=CCCN(CCOCCN2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of 1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is ZMUYUWQUPFUUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.ClH/c27-24(28)21-8-5-13-25(18-21)14-16-29-17-15-26-22-9-3-1-6-19(22)11-12-20-7-2-4-10-23(20)26;/h1-4,6-10H,5,11-18H2,(H,27,28);1H.
What are the key properties of 1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 428.96 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 45260614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).