2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H30N6O2 — CID 70732483

About 2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70732483) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: 2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• PubChem CID: 70732483
• Molecular Formula: C21H30N6O2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.24
• IUPAC Name: 2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• SMILES: Cc1nc2nc(CN3CCC4(CCC(=O)N(C5CCCC5)C4)CC3)cc(=O)n2[nH]1
• InChI: InChI=1S/C21H30N6O2/c1-15-22-20-23-16(12-19(29)27(20)24-15)13-25-10-8-21(9-11-25)7-6-18(28)26(14-21)17-4-2-3-5-17/h12,17H,2-11,13-14H2,1H3,(H,22,23,24)
• InChIKey: CMIHGULBNXDECF-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?

The IUPAC name of 2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70732483) is 2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for 2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for 2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is Cc1nc2nc(CN3CCC4(CCC(=O)N(C5CCCC5)C4)CC3)cc(=O)n2[nH]1.

What is the InChIKey of 2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?

The InChIKey is CMIHGULBNXDECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-15-22-20-23-16(12-19(29)27(20)24-15)13-25-10-8-21(9-11-25)7-6-18(28)26(14-21)17-4-2-3-5-17/h12,17H,2-11,13-14H2,1H3,(H,22,23,24).

What are the key properties of 2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?

2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 398.51 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-9-[(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70732483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).