2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C19H28N6O2 — CID 70726262

IUPAC2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(Cc1nc3ncccn3n1)CC2
InChIInChI=1S/C19H28N6O2/c1-27-13-3-9-24-15-19(5-4-17(24)26)6-11-23(12-7-19)14-16-21-18-20-8-2-10-25(18)22-16/h2,8,10H,3-7,9,11-15H2,1H3
InChIKeyCOLAXCAANYPZSR-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.37
Rot. Bonds6

About 2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70726262) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70726262
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(Cc1nc3ncccn3n1)CC2
InChIInChI=1S/C19H28N6O2/c1-27-13-3-9-24-15-19(5-4-17(24)26)6-11-23(12-7-19)14-16-21-18-20-8-2-10-25(18)22-16/h2,8,10H,3-7,9,11-15H2,1H3
InChIKeyCOLAXCAANYPZSR-UHFFFAOYSA-N
XLogP1.37
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-([1,2,4]Triazolo[1,5-a]pyrimidin-2-ylmethyl)-8-azaspiro[4.5]decane-7,9-dione
CID 72925259
2-Isobutyl-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72929929
[4-(2-Methoxyethyl)piperidino]([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 53200745
Cyclopentyl-(4-pyrazolo[1,5-a]pyrimidin-7-ylpiperazin-1-yl)methanone
CID 110874054
N-(3-methoxypropyl)-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-3-carboxamide
CID 134796146
Piperidin-1-yl-(1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl)methanone
CID 134796532
Ethyl 1-(1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)piperidine-3-carboxylate
CID 134796775
(4-Methylpiperazin-1-yl)-(1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-3-yl)methanone
CID 134797076
(4-Methylpiperazin-1-yl)-(1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl)methanone
CID 134797813
Piperidin-1-yl-(1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-3-yl)methanone
CID 134797898
N-(2-morpholin-4-ylethyl)-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-3-carboxamide
CID 134798454
(4-Ethylpiperazin-1-yl)-(1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-3-yl)methanone
CID 134798658

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70726262) is 2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is COCCCN1CC2(CCC1=O)CCN(Cc1nc3ncccn3n1)CC2.
What is the InChIKey of 2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is COLAXCAANYPZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-27-13-3-9-24-15-19(5-4-17(24)26)6-11-23(12-7-19)14-16-21-18-20-8-2-10-25(18)22-16/h2,8,10H,3-7,9,11-15H2,1H3.
What are the key properties of 2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 372.47 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70726262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).