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

C20H32N4O2 — CID 70721713

IUPAC2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCOCCN1CCCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1
InChIInChI=1S/C20H32N4O2/c1-3-10-26-11-9-23-8-4-6-20(15-23)7-5-19(25)24(16-20)14-18-13-21-17(2)12-22-18/h12-13H,3-11,14-16H2,1-2H3
InChIKeyNXINYTLUADDSCI-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.42
Rot. Bonds7

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

2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70721713) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70721713
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCOCCN1CCCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1
InChIInChI=1S/C20H32N4O2/c1-3-10-26-11-9-23-8-4-6-20(15-23)7-5-19(25)24(16-20)14-18-13-21-17(2)12-22-18/h12-13H,3-11,14-16H2,1-2H3
InChIKeyNXINYTLUADDSCI-UHFFFAOYSA-N
XLogP2.42
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70721713) is 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is CCCOCCN1CCCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1.
What is the InChIKey of 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is NXINYTLUADDSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-3-10-26-11-9-23-8-4-6-20(15-23)7-5-19(25)24(16-20)14-18-13-21-17(2)12-22-18/h12-13H,3-11,14-16H2,1-2H3.
What are the key properties of 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 360.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylpyrazin-2-yl)methyl]-8-(2-propoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70721713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).