(2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile

C17H24N4O2 — CID 100842105

IUPAC(2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile
SMILESC[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C[C@@H](C#N)CCC#N)C2=O
InChIInChI=1S/C17H24N4O2/c1-12-7-16(2,3)11-17(8-12)14(22)21(15(23)20-17)10-13(9-19)5-4-6-18/h12-13H,4-5,7-8,10-11H2,1-3H3,(H,20,23)/t12-,13-,17+/m1/s1
InChIKeyPIBNPNQMBCENBX-XNJGSVPQSA-N
MW316.41 g/mol
LogP2.57
Rot. Bonds4

About (2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile

(2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile (PubChem CID 100842105) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile
PubChem CID100842105
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name(2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile
SMILESC[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C[C@@H](C#N)CCC#N)C2=O
InChIInChI=1S/C17H24N4O2/c1-12-7-16(2,3)11-17(8-12)14(22)21(15(23)20-17)10-13(9-19)5-4-6-18/h12-13H,4-5,7-8,10-11H2,1-3H3,(H,20,23)/t12-,13-,17+/m1/s1
InChIKeyPIBNPNQMBCENBX-XNJGSVPQSA-N
XLogP2.57
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile (CID 100842105) is (2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile is C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(C[C@@H](C#N)CCC#N)C2=O.
What is the InChIKey of (2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile?
The InChIKey is PIBNPNQMBCENBX-XNJGSVPQSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-12-7-16(2,3)11-17(8-12)14(22)21(15(23)20-17)10-13(9-19)5-4-6-18/h12-13H,4-5,7-8,10-11H2,1-3H3,(H,20,23)/t12-,13-,17+/m1/s1.
What are the key properties of (2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile?
(2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile has a molecular weight of 316.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5S,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]pentanedinitrile is sourced from PubChem (CID 100842105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).