(6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C20H33N5O — CID 98788959

About (6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 98788959) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is (6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

• Compound Name: (6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
• PubChem CID: 98788959
• Molecular Formula: C20H33N5O
• Molecular Weight: 359.52 g/mol
• Exact Mass: 359.27
• IUPAC Name: (6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
• SMILES: C=CCN1CC[C@]2(CCC1=O)CN(CCCn1ccnc1C)CCN2C
• InChI: InChI=1S/C20H33N5O/c1-4-10-25-13-8-20(7-6-19(25)26)17-23(16-15-22(20)3)11-5-12-24-14-9-21-18(24)2/h4,9,14H,1,5-8,10-13,15-17H2,2-3H3/t20-/m1/s1
• InChIKey: AIAVVRSDVUIRRI-HXUWFJFHSA-N
• XLogP: 1.77
• TPSA: 44.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.52
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?

The IUPAC name of (6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 98788959) is (6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

What is the SMILES notation for (6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?

The canonical SMILES for (6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is C=CCN1CC[C@]2(CCC1=O)CN(CCCn1ccnc1C)CCN2C.

What is the InChIKey of (6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?

The InChIKey is AIAVVRSDVUIRRI-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H33N5O/c1-4-10-25-13-8-20(7-6-19(25)26)17-23(16-15-22(20)3)11-5-12-24-14-9-21-18(24)2/h4,9,14H,1,5-8,10-13,15-17H2,2-3H3/t20-/m1/s1.

What are the key properties of (6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one?

(6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 359.52 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-1-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 98788959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).