2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

C18H26N6O3 — CID 72916995

IUPAC2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCOCCCN1CC2(CCN(Cc3cc(=O)n4[nH]cnc4n3)CC2)CC1=O
InChIInChI=1S/C18H26N6O3/c1-27-8-2-5-23-12-18(10-16(23)26)3-6-22(7-4-18)11-14-9-15(25)24-17(21-14)19-13-20-24/h9,13H,2-8,10-12H2,1H3,(H,19,20,21)
InChIKeyVQOIODNHRQSKQT-UHFFFAOYSA-N
MW374.45 g/mol
LogP0.27
Rot. Bonds6

About 2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72916995) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID72916995
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Name2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCOCCCN1CC2(CCN(Cc3cc(=O)n4[nH]cnc4n3)CC2)CC1=O
InChIInChI=1S/C18H26N6O3/c1-27-8-2-5-23-12-18(10-16(23)26)3-6-22(7-4-18)11-14-9-15(25)24-17(21-14)19-13-20-24/h9,13H,2-8,10-12H2,1H3,(H,19,20,21)
InChIKeyVQOIODNHRQSKQT-UHFFFAOYSA-N
XLogP0.27
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one (CID 72916995) is 2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one is COCCCN1CC2(CCN(Cc3cc(=O)n4[nH]cnc4n3)CC2)CC1=O.
What is the InChIKey of 2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is VQOIODNHRQSKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-27-8-2-5-23-12-18(10-16(23)26)3-6-22(7-4-18)11-14-9-15(25)24-17(21-14)19-13-20-24/h9,13H,2-8,10-12H2,1H3,(H,19,20,21).
What are the key properties of 2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 374.45 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-8-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72916995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).