(6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

C21H32N4O3 — CID 97136449

IUPAC(6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCOCC(=O)N1CCC[C@@]2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1
InChIInChI=1S/C21H32N4O3/c1-3-4-10-28-14-20(27)24-9-5-7-21(15-24)8-6-19(26)25(16-21)13-18-12-22-17(2)11-23-18/h11-12H,3-10,13-16H2,1-2H3/t21-/m1/s1
InChIKeyPCWJQDBOANJXRS-OAQYLSRUSA-N
MW388.51 g/mol
LogP2.33
Rot. Bonds7

About (6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97136449) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97136449
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCCCOCC(=O)N1CCC[C@@]2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1
InChIInChI=1S/C21H32N4O3/c1-3-4-10-28-14-20(27)24-9-5-7-21(15-24)8-6-19(26)25(16-21)13-18-12-22-17(2)11-23-18/h11-12H,3-10,13-16H2,1-2H3/t21-/m1/s1
InChIKeyPCWJQDBOANJXRS-OAQYLSRUSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.33
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 (6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 97136449) is (6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is CCCCOCC(=O)N1CCC[C@@]2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1.
What is the InChIKey of (6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is PCWJQDBOANJXRS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-3-4-10-28-14-20(27)24-9-5-7-21(15-24)8-6-19(26)25(16-21)13-18-12-22-17(2)11-23-18/h11-12H,3-10,13-16H2,1-2H3/t21-/m1/s1.
What are the key properties of (6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 388.51 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(2-butoxyacetyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97136449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).