2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

C17H22N4O5 — CID 72849697

IUPAC2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESCC(C(=O)O)N1CC2(CCC1=O)CCN(C(=O)c1c[nH]c(=O)cn1)CC2
InChIInChI=1S/C17H22N4O5/c1-11(16(25)26)21-10-17(3-2-14(21)23)4-6-20(7-5-17)15(24)12-8-19-13(22)9-18-12/h8-9,11H,2-7,10H2,1H3,(H,19,22)(H,25,26)
InChIKeyHHPBAJGNWBZXAK-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.09
Rot. Bonds3

About 2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (PubChem CID 72849697) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
PubChem CID72849697
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESCC(C(=O)O)N1CC2(CCC1=O)CCN(C(=O)c1c[nH]c(=O)cn1)CC2
InChIInChI=1S/C17H22N4O5/c1-11(16(25)26)21-10-17(3-2-14(21)23)4-6-20(7-5-17)15(24)12-8-19-13(22)9-18-12/h8-9,11H,2-7,10H2,1H3,(H,19,22)(H,25,26)
InChIKeyHHPBAJGNWBZXAK-UHFFFAOYSA-N
XLogP0.09
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The IUPAC name of 2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (CID 72849697) is 2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.
What is the SMILES notation for 2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The canonical SMILES for 2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is CC(C(=O)O)N1CC2(CCC1=O)CCN(C(=O)c1c[nH]c(=O)cn1)CC2.
What is the InChIKey of 2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The InChIKey is HHPBAJGNWBZXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-11(16(25)26)21-10-17(3-2-14(21)23)4-6-20(7-5-17)15(24)12-8-19-13(22)9-18-12/h8-9,11H,2-7,10H2,1H3,(H,19,22)(H,25,26).
What are the key properties of 2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid has a molecular weight of 362.39 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-9-(6-oxo-1H-pyrazine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is sourced from PubChem (CID 72849697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).