2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

C18H29N5O3 — CID 72904278

IUPAC2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCOCCCN1CC2(CCN(C(=O)C(C)Cn3cncn3)CC2)CC1=O
InChIInChI=1S/C18H29N5O3/c1-15(11-23-14-19-13-20-23)17(25)21-7-4-18(5-8-21)10-16(24)22(12-18)6-3-9-26-2/h13-15H,3-12H2,1-2H3
InChIKeyGRWOLIRPCRIKEK-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.79
Rot. Bonds7

About 2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72904278) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID72904278
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCOCCCN1CC2(CCN(C(=O)C(C)Cn3cncn3)CC2)CC1=O
InChIInChI=1S/C18H29N5O3/c1-15(11-23-14-19-13-20-23)17(25)21-7-4-18(5-8-21)10-16(24)22(12-18)6-3-9-26-2/h13-15H,3-12H2,1-2H3
InChIKeyGRWOLIRPCRIKEK-UHFFFAOYSA-N
XLogP0.79
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropyl)-8-[3-(4-methylpyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72851928
8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70779117
8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72927770
2-(3-methoxypropyl)-9-[2-(2-methylimidazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72934308
8-(5,6-dimethylpyrimidine-4-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131686555
2-[(3-methoxyphenyl)methyl]-8-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70765765
N-(1,3-dimethylpyrazol-4-yl)-2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 72839362
(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 164641086
2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72867341
2-(3-methoxypropyl)-9-(5-propan-2-ylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70744940
8-[(2R)-2-hydroxy-3-methylbutanoyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 97190991
2-(3-methoxypropyl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72926962

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one (CID 72904278) is 2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one is COCCCN1CC2(CCN(C(=O)C(C)Cn3cncn3)CC2)CC1=O.
What is the InChIKey of 2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is GRWOLIRPCRIKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-15(11-23-14-19-13-20-23)17(25)21-7-4-18(5-8-21)10-16(24)22(12-18)6-3-9-26-2/h13-15H,3-12H2,1-2H3.
What are the key properties of 2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one?
2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 363.46 g/mol, XLogP of 0.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-8-[2-methyl-3-(1,2,4-triazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72904278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).