2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

C23H32N6O2 — CID 24663821

IUPAC2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(c3cc(C#N)ccn3)CC1)C2=O
InChIInChI=1S/C23H32N6O2/c1-22(2,3)18-4-7-23(8-5-18)20(30)29(21(31)26-23)16-27-10-12-28(13-11-27)19-14-17(15-24)6-9-25-19/h6,9,14,18H,4-5,7-8,10-13,16H2,1-3H3,(H,26,31)
InChIKeyFJETWXHANCTBIZ-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.56
Rot. Bonds3

About 2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 24663821) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID24663821
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(c3cc(C#N)ccn3)CC1)C2=O
InChIInChI=1S/C23H32N6O2/c1-22(2,3)18-4-7-23(8-5-18)20(30)29(21(31)26-23)16-27-10-12-28(13-11-27)19-14-17(15-24)6-9-25-19/h6,9,14,18H,4-5,7-8,10-13,16H2,1-3H3,(H,26,31)
InChIKeyFJETWXHANCTBIZ-UHFFFAOYSA-N
XLogP2.56
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 24663821) is 2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is CC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(c3cc(C#N)ccn3)CC1)C2=O.
What is the InChIKey of 2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is FJETWXHANCTBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-22(2,3)18-4-7-23(8-5-18)20(30)29(21(31)26-23)16-27-10-12-28(13-11-27)19-14-17(15-24)6-9-25-19/h6,9,14,18H,4-5,7-8,10-13,16H2,1-3H3,(H,26,31).
What are the key properties of 2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 424.55 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 24663821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).