2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

C19H26N6O4 — CID 72849296

IUPAC2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(C(=O)c1cnc3nc[nH]n3c1=O)CC2
InChIInChI=1S/C19H26N6O4/c1-29-10-2-7-24-12-19(4-3-15(24)26)5-8-23(9-6-19)16(27)14-11-20-18-21-13-22-25(18)17(14)28/h11,13H,2-10,12H2,1H3,(H,20,21,22)
InChIKeyIHMMOZFNAJZQFW-UHFFFAOYSA-N
MW402.46 g/mol
LogP0.30
Rot. Bonds5

About 2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72849296) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72849296
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Name2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(C(=O)c1cnc3nc[nH]n3c1=O)CC2
InChIInChI=1S/C19H26N6O4/c1-29-10-2-7-24-12-19(4-3-15(24)26)5-8-23(9-6-19)16(27)14-11-20-18-21-13-22-25(18)17(14)28/h11,13H,2-10,12H2,1H3,(H,20,21,22)
InChIKeyIHMMOZFNAJZQFW-UHFFFAOYSA-N
XLogP0.30
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 50.30
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)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72849296) is 2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is COCCCN1CC2(CCC1=O)CCN(C(=O)c1cnc3nc[nH]n3c1=O)CC2.
What is the InChIKey of 2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is IHMMOZFNAJZQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-29-10-2-7-24-12-19(4-3-15(24)26)5-8-23(9-6-19)16(27)14-11-20-18-21-13-22-25(18)17(14)28/h11,13H,2-10,12H2,1H3,(H,20,21,22).
What are the key properties of 2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 402.46 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-9-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72849296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).