2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile

C24H27N3O2 — CID 71735716

About 2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile

2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile (PubChem CID 71735716) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile
• PubChem CID: 71735716
• Molecular Formula: C24H27N3O2
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.21
• IUPAC Name: 2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile
• SMILES: N#CCN1CCCC12CCN(Cc1ccc([C@H]3COc4ccccc4O3)cc1)C2
• InChI: InChI=1S/C24H27N3O2/c25-12-15-27-13-3-10-24(27)11-14-26(18-24)16-19-6-8-20(9-7-19)23-17-28-21-4-1-2-5-22(21)29-23/h1-2,4-9,23H,3,10-11,13-18H2/t23-,24?/m1/s1
• InChIKey: YYIYJFNUDNACEI-MIHMCVIASA-N
• XLogP: 3.76
• TPSA: 48.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile?

The IUPAC name of 2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile (CID 71735716) is 2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile.

What is the SMILES notation for 2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile?

The canonical SMILES for 2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile is N#CCN1CCCC12CCN(Cc1ccc([C@H]3COc4ccccc4O3)cc1)C2.

What is the InChIKey of 2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile?

The InChIKey is YYIYJFNUDNACEI-MIHMCVIASA-N. The full InChI is InChI=1S/C24H27N3O2/c25-12-15-27-13-3-10-24(27)11-14-26(18-24)16-19-6-8-20(9-7-19)23-17-28-21-4-1-2-5-22(21)29-23/h1-2,4-9,23H,3,10-11,13-18H2/t23-,24?/m1/s1.

What are the key properties of 2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile?

2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile has a molecular weight of 389.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]-1,7-diazaspiro[4.4]nonan-1-yl]acetonitrile is sourced from PubChem (CID 71735716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).