(3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C24H29Cl3N2O3 — CID 24842602

About (3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 24842602) has the molecular formula C24H29Cl3N2O3 and a molecular weight of 499.87 g/mol. Its IUPAC name is (3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
• PubChem CID: 24842602
• Molecular Formula: C24H29Cl3N2O3
• Molecular Weight: 499.87 g/mol
• Exact Mass: 498.12
• IUPAC Name: (3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)[C@@H]1CCCN(CCOCCN2c3cc(Cl)ccc3CCc3ccc(Cl)cc32)C1
• InChI: InChI=1S/C24H28Cl2N2O3.ClH/c25-20-7-5-17-3-4-18-6-8-21(26)15-23(18)28(22(17)14-20)11-13-31-12-10-27-9-1-2-19(16-27)24(29)30;/h5-8,14-15,19H,1-4,9-13,16H2,(H,29,30);1H/t19-;/m1./s1
• InChIKey: PMTZTCZFJYDWAV-FSRHSHDFSA-N
• XLogP: 5.47
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.87
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?

The IUPAC name of (3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 24842602) is (3R)-1-[2-[2-(2,9-dichloro-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-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for (3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCOCCN2c3cc(Cl)ccc3CCc3ccc(Cl)cc32)C1.

What is the InChIKey of (3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?

The InChIKey is PMTZTCZFJYDWAV-FSRHSHDFSA-N. The full InChI is InChI=1S/C24H28Cl2N2O3.ClH/c25-20-7-5-17-3-4-18-6-8-21(26)15-23(18)28(22(17)14-20)11-13-31-12-10-27-9-1-2-19(16-27)24(29)30;/h5-8,14-15,19H,1-4,9-13,16H2,(H,29,30);1H/t19-;/m1./s1.

What are the key properties of (3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?

(3R)-1-[2-[2-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 499.87 g/mol, XLogP of 5.47, 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-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 24842602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).