2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid

C15H25N7O3 — CID 154907294

IUPAC2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid
SMILESCc1nncn1CCN1CCC2(CC1)N=C(N(C)C)NC2=O.O=CO
InChIInChI=1S/C14H23N7O.CH2O2/c1-11-18-15-10-21(11)9-8-20-6-4-14(5-7-20)12(22)16-13(17-14)19(2)3;2-1-3/h10H,4-9H2,1-3H3,(H,16,17,22);1H,(H,2,3)
InChIKeyGOFYWNTYZBQPHS-UHFFFAOYSA-N
MW351.41 g/mol
LogP-0.83
Rot. Bonds3

About 2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid

2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid (PubChem CID 154907294) has the molecular formula C15H25N7O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid.

Molecular Properties

Compound Name2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid
PubChem CID154907294
Molecular FormulaC15H25N7O3
Molecular Weight351.41 g/mol
Exact Mass351.20
IUPAC Name2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid
SMILESCc1nncn1CCN1CCC2(CC1)N=C(N(C)C)NC2=O.O=CO
InChIInChI=1S/C14H23N7O.CH2O2/c1-11-18-15-10-21(11)9-8-20-6-4-14(5-7-20)12(22)16-13(17-14)19(2)3;2-1-3/h10H,4-9H2,1-3H3,(H,16,17,22);1H,(H,2,3)
InChIKeyGOFYWNTYZBQPHS-UHFFFAOYSA-N
XLogP-0.83
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid?
The IUPAC name of 2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid (CID 154907294) is 2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid.
What is the SMILES notation for 2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid?
The canonical SMILES for 2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid is Cc1nncn1CCN1CCC2(CC1)N=C(N(C)C)NC2=O.O=CO.
What is the InChIKey of 2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid?
The InChIKey is GOFYWNTYZBQPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O.CH2O2/c1-11-18-15-10-21(11)9-8-20-6-4-14(5-7-20)12(22)16-13(17-14)19(2)3;2-1-3/h10H,4-9H2,1-3H3,(H,16,17,22);1H,(H,2,3).
What are the key properties of 2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid?
2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid has a molecular weight of 351.41 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-8-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;formic acid is sourced from PubChem (CID 154907294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).