2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

C14H22N6O2 — CID 72881332

IUPAC2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCN1CCCC2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1=O
InChIInChI=1S/C14H22N6O2/c1-19-7-2-5-14(12(19)22)6-8-20(9-14)11(21)4-3-10-16-13(15)18-17-10/h2-9H2,1H3,(H3,15,16,17,18)
InChIKeyHUIWWJFXNJOILX-UHFFFAOYSA-N
MW306.37 g/mol
LogP-0.21
Rot. Bonds3

About 2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 72881332) has the molecular formula C14H22N6O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
PubChem CID72881332
Molecular FormulaC14H22N6O2
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCN1CCCC2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1=O
InChIInChI=1S/C14H22N6O2/c1-19-7-2-5-14(12(19)22)6-8-20(9-14)11(21)4-3-10-16-13(15)18-17-10/h2-9H2,1H3,(H3,15,16,17,18)
InChIKeyHUIWWJFXNJOILX-UHFFFAOYSA-N
XLogP-0.21
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one (CID 72881332) is 2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one is CN1CCCC2(CCN(C(=O)CCc3nc(N)n[nH]3)C2)C1=O.
What is the InChIKey of 2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is HUIWWJFXNJOILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2/c1-19-7-2-5-14(12(19)22)6-8-20(9-14)11(21)4-3-10-16-13(15)18-17-10/h2-9H2,1H3,(H3,15,16,17,18).
What are the key properties of 2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one?
2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 306.37 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-1H-1,2,4-triazol-5-yl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 72881332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).