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

C23H29ClN2O2 — CID 70299237

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

(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 70299237) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is (3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
• PubChem CID: 70299237
• Molecular Formula: C23H29ClN2O2
• Molecular Weight: 400.95 g/mol
• Exact Mass: 400.19
• IUPAC Name: (3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)[C@@H]1CCCN(CCCN2c3ccccc3CCc3ccccc32)C1
• InChI: InChI=1S/C23H28N2O2.ClH/c26-23(27)20-9-5-14-24(17-20)15-6-16-25-21-10-3-1-7-18(21)12-13-19-8-2-4-11-22(19)25;/h1-4,7-8,10-11,20H,5-6,9,12-17H2,(H,26,27);1H/t20-;/m1./s1
• InChIKey: JPFYJKFYDBFYCC-VEIFNGETSA-N
• XLogP: 4.53
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.95
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride (CID 70299237) is (3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for (3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for (3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCCN2c3ccccc3CCc3ccccc32)C1.

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

The InChIKey is JPFYJKFYDBFYCC-VEIFNGETSA-N. The full InChI is InChI=1S/C23H28N2O2.ClH/c26-23(27)20-9-5-14-24(17-20)15-6-16-25-21-10-3-1-7-18(21)12-13-19-8-2-4-11-22(19)25;/h1-4,7-8,10-11,20H,5-6,9,12-17H2,(H,26,27);1H/t20-;/m1./s1.

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

(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70299237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).