1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone

C21H31N3O — CID 134790197

About 1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone

1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone (PubChem CID 134790197) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
• PubChem CID: 134790197
• Molecular Formula: C21H31N3O
• Molecular Weight: 341.50 g/mol
• Exact Mass: 341.25
• IUPAC Name: 1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
• SMILES: CC(=O)N1Cc2ccccc2CC2(CCN(CC3CCNCC3)C2)C1
• InChI: InChI=1S/C21H31N3O/c1-17(25)24-14-20-5-3-2-4-19(20)12-21(16-24)8-11-23(15-21)13-18-6-9-22-10-7-18/h2-5,18,22H,6-16H2,1H3
• InChIKey: CUTCAENNKFAUBR-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.50
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?

The IUPAC name of 1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone (CID 134790197) is 1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone.

What is the SMILES notation for 1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?

The canonical SMILES for 1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone is CC(=O)N1Cc2ccccc2CC2(CCN(CC3CCNCC3)C2)C1.

What is the InChIKey of 1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?

The InChIKey is CUTCAENNKFAUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-17(25)24-14-20-5-3-2-4-19(20)12-21(16-24)8-11-23(15-21)13-18-6-9-22-10-7-18/h2-5,18,22H,6-16H2,1H3.

What are the key properties of 1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?

1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone has a molecular weight of 341.50 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone is sourced from PubChem (CID 134790197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).