2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one

C20H28N4O — CID 70767614

IUPAC2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCC#CCN1CCCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1
InChIInChI=1S/C20H28N4O/c1-3-4-5-10-23-11-6-8-20(15-23)9-7-19(25)24(16-20)14-18-13-21-17(2)12-22-18/h12-13H,3,6-11,14-16H2,1-2H3
InChIKeyKOAXCWBBGQNZSL-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.40
Rot. Bonds3

About 2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one

2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70767614) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70767614
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCC#CCN1CCCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1
InChIInChI=1S/C20H28N4O/c1-3-4-5-10-23-11-6-8-20(15-23)9-7-19(25)24(16-20)14-18-13-21-17(2)12-22-18/h12-13H,3,6-11,14-16H2,1-2H3
InChIKeyKOAXCWBBGQNZSL-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one (CID 70767614) is 2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one is CCC#CCN1CCCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1.
What is the InChIKey of 2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is KOAXCWBBGQNZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-3-4-5-10-23-11-6-8-20(15-23)9-7-19(25)24(16-20)14-18-13-21-17(2)12-22-18/h12-13H,3,6-11,14-16H2,1-2H3.
What are the key properties of 2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one?
2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 340.47 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylpyrazin-2-yl)methyl]-8-pent-2-ynyl-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70767614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).