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

C20H28N6O2 — CID 70726115

IUPAC2-cyclopentyl-9-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3cc(=O)n4[nH]cnc4n3)CC2)CN1C1CCCC1
InChIInChI=1S/C20H28N6O2/c27-17-5-6-20(13-25(17)16-3-1-2-4-16)7-9-24(10-8-20)12-15-11-18(28)26-19(23-15)21-14-22-26/h11,14,16H,1-10,12-13H2,(H,21,22,23)
InChIKeyFNMXFRXQSOXBSX-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.56
Rot. Bonds3

About 2-cyclopentyl-9-[(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-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70726115) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-cyclopentyl-9-[(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 Name2-cyclopentyl-9-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70726115
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name2-cyclopentyl-9-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3cc(=O)n4[nH]cnc4n3)CC2)CN1C1CCCC1
InChIInChI=1S/C20H28N6O2/c27-17-5-6-20(13-25(17)16-3-1-2-4-16)7-9-24(10-8-20)12-15-11-18(28)26-19(23-15)21-14-22-26/h11,14,16H,1-10,12-13H2,(H,21,22,23)
InChIKeyFNMXFRXQSOXBSX-UHFFFAOYSA-N
XLogP1.56
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-9-[(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-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70726115) is 2-cyclopentyl-9-[(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-[(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-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(Cc3cc(=O)n4[nH]cnc4n3)CC2)CN1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-9-[(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 FNMXFRXQSOXBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c27-17-5-6-20(13-25(17)16-3-1-2-4-16)7-9-24(10-8-20)12-15-11-18(28)26-19(23-15)21-14-22-26/h11,14,16H,1-10,12-13H2,(H,21,22,23).
What are the key properties of 2-cyclopentyl-9-[(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-[(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 384.48 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-9-[(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 70726115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).