9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one

C22H36N4O2 — CID 72850084

About 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one

9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72850084) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 72850084
• Molecular Formula: C22H36N4O2
• Molecular Weight: 388.56 g/mol
• Exact Mass: 388.28
• IUPAC Name: 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: CC(=O)c1cc(CN2CCC3(CCC(=O)N(CCCN(C)C)C3)CC2)n(C)c1
• InChI: InChI=1S/C22H36N4O2/c1-18(27)19-14-20(24(4)15-19)16-25-12-8-22(9-13-25)7-6-21(28)26(17-22)11-5-10-23(2)3/h14-15H,5-13,16-17H2,1-4H3
• InChIKey: QJJMUSZFWKPXPC-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 48.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.56
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 72850084) is 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one is CC(=O)c1cc(CN2CCC3(CCC(=O)N(CCCN(C)C)C3)CC2)n(C)c1.

What is the InChIKey of 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is QJJMUSZFWKPXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-18(27)19-14-20(24(4)15-19)16-25-12-8-22(9-13-25)7-6-21(28)26(17-22)11-5-10-23(2)3/h14-15H,5-13,16-17H2,1-4H3.

What are the key properties of 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one?

9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 388.56 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-[3-(dimethylamino)propyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72850084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).