[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone

C30H43N7O — CID 67501976

About [4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone

[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone (PubChem CID 67501976) has the molecular formula C30H43N7O and a molecular weight of 517.72 g/mol. Its IUPAC name is [4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone
• PubChem CID: 67501976
• Molecular Formula: C30H43N7O
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.35
• IUPAC Name: [4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone
• SMILES: CC(C)CN1CCC2(CC1)CCN(C(=O)c1ccc(CN(Cc3nccn3C)Cc3nccn3C)cc1)C2
• InChI: InChI=1S/C30H43N7O/c1-24(2)19-35-14-9-30(10-15-35)11-16-37(23-30)29(38)26-7-5-25(6-8-26)20-36(21-27-31-12-17-33(27)3)22-28-32-13-18-34(28)4/h5-8,12-13,17-18,24H,9-11,14-16,19-23H2,1-4H3
• InChIKey: IOMKXCYHXYAURL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 62.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone?

The IUPAC name of [4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone (CID 67501976) is [4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone.

What is the SMILES notation for [4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone?

The canonical SMILES for [4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone is CC(C)CN1CCC2(CC1)CCN(C(=O)c1ccc(CN(Cc3nccn3C)Cc3nccn3C)cc1)C2.

What is the InChIKey of [4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone?

The InChIKey is IOMKXCYHXYAURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O/c1-24(2)19-35-14-9-30(10-15-35)11-16-37(23-30)29(38)26-7-5-25(6-8-26)20-36(21-27-31-12-17-33(27)3)22-28-32-13-18-34(28)4/h5-8,12-13,17-18,24H,9-11,14-16,19-23H2,1-4H3.

What are the key properties of [4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone?

[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone has a molecular weight of 517.72 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-[8-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone is sourced from PubChem (CID 67501976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).