4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one

C14H20N4O — CID 114420789

IUPAC4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C12CC(C)N(C1CC1)C2
InChIInChI=1S/C14H20N4O/c1-4-9(2)18-13(19)16-12(15)14(18)7-10(3)17(8-14)11-5-6-11/h1,9-11H,5-8H2,2-3H3,(H2,15,16,19)
InChIKeyLTSWPZLDFUXKLV-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.80
Rot. Bonds2

About 4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one

4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one (PubChem CID 114420789) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one
PubChem CID114420789
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C12CC(C)N(C1CC1)C2
InChIInChI=1S/C14H20N4O/c1-4-9(2)18-13(19)16-12(15)14(18)7-10(3)17(8-14)11-5-6-11/h1,9-11H,5-8H2,2-3H3,(H2,15,16,19)
InChIKeyLTSWPZLDFUXKLV-UHFFFAOYSA-N
XLogP0.80
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one?
The IUPAC name of 4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one (CID 114420789) is 4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one is C#CC(C)N1C(=O)N=C(N)C12CC(C)N(C1CC1)C2.
What is the InChIKey of 4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one?
The InChIKey is LTSWPZLDFUXKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-4-9(2)18-13(19)16-12(15)14(18)7-10(3)17(8-14)11-5-6-11/h1,9-11H,5-8H2,2-3H3,(H2,15,16,19).
What are the key properties of 4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one?
4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one has a molecular weight of 260.34 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 114420789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).