2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C16H22N4O3 — CID 72890690

IUPAC2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3ncccn3)CC2)CC1C(=O)O
InChIInChI=1S/C16H22N4O3/c1-12(21)20-11-16(9-13(20)15(22)23)3-7-19(8-4-16)10-14-17-5-2-6-18-14/h2,5-6,13H,3-4,7-11H2,1H3,(H,22,23)
InChIKeyNSLIIGLWMMZWIY-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.76
Rot. Bonds3

About 2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 72890690) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID72890690
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3ncccn3)CC2)CC1C(=O)O
InChIInChI=1S/C16H22N4O3/c1-12(21)20-11-16(9-13(20)15(22)23)3-7-19(8-4-16)10-14-17-5-2-6-18-14/h2,5-6,13H,3-4,7-11H2,1H3,(H,22,23)
InChIKeyNSLIIGLWMMZWIY-UHFFFAOYSA-N
XLogP0.76
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 72890690) is 2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(Cc3ncccn3)CC2)CC1C(=O)O.
What is the InChIKey of 2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is NSLIIGLWMMZWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-12(21)20-11-16(9-13(20)15(22)23)3-7-19(8-4-16)10-14-17-5-2-6-18-14/h2,5-6,13H,3-4,7-11H2,1H3,(H,22,23).
What are the key properties of 2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 318.38 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-8-(pyrimidin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 72890690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).