1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one

C22H33N3O — CID 134789272

About 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one

1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one (PubChem CID 134789272) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one
• PubChem CID: 134789272
• Molecular Formula: C22H33N3O
• Molecular Weight: 355.53 g/mol
• Exact Mass: 355.26
• IUPAC Name: 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one
• SMILES: CCC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCNC3)C2)C1
• InChI: InChI=1S/C22H33N3O/c1-2-21(26)25-15-20-7-4-3-6-19(20)12-22(17-25)9-5-11-24(16-22)14-18-8-10-23-13-18/h3-4,6-7,18,23H,2,5,8-17H2,1H3
• InChIKey: UDHQWAKMVMJBRY-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.53
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one?

The IUPAC name of 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one (CID 134789272) is 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one.

What is the SMILES notation for 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one?

The canonical SMILES for 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one is CCC(=O)N1Cc2ccccc2CC2(CCCN(CC3CCNC3)C2)C1.

What is the InChIKey of 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one?

The InChIKey is UDHQWAKMVMJBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c1-2-21(26)25-15-20-7-4-3-6-19(20)12-22(17-25)9-5-11-24(16-22)14-18-8-10-23-13-18/h3-4,6-7,18,23H,2,5,8-17H2,1H3.

What are the key properties of 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one?

1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one has a molecular weight of 355.53 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]propan-1-one is sourced from PubChem (CID 134789272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).