(1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile

C18H18N4O2 — CID 86309083

IUPAC(1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile
SMILESN#C[C@H]1C(=O)NC(=O)[C@H](C#N)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C18H18N4O2/c19-10-14-16(23)21-17(24)15(11-20)18(14)6-8-22(9-7-18)12-13-4-2-1-3-5-13/h1-5,14-15H,6-9,12H2,(H,21,23,24)/t14-,15-/m0/s1
InChIKeyQQUSQTIEZXJTMQ-GJZGRUSLSA-N
MW322.37 g/mol
LogP1.20
Rot. Bonds2

About (1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile

(1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile (PubChem CID 86309083) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile
PubChem CID86309083
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile
SMILESN#C[C@H]1C(=O)NC(=O)[C@H](C#N)C12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C18H18N4O2/c19-10-14-16(23)21-17(24)15(11-20)18(14)6-8-22(9-7-18)12-13-4-2-1-3-5-13/h1-5,14-15H,6-9,12H2,(H,21,23,24)/t14-,15-/m0/s1
InChIKeyQQUSQTIEZXJTMQ-GJZGRUSLSA-N
XLogP1.20
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile?
The IUPAC name of (1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile (CID 86309083) is (1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile.
What is the SMILES notation for (1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile?
The canonical SMILES for (1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile is N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C12CCN(Cc1ccccc1)CC2.
What is the InChIKey of (1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile?
The InChIKey is QQUSQTIEZXJTMQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H18N4O2/c19-10-14-16(23)21-17(24)15(11-20)18(14)6-8-22(9-7-18)12-13-4-2-1-3-5-13/h1-5,14-15H,6-9,12H2,(H,21,23,24)/t14-,15-/m0/s1.
What are the key properties of (1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile?
(1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-benzyl-2,4-dioxo-3,9-diazaspiro[5.5]undecane-1,5-dicarbonitrile is sourced from PubChem (CID 86309083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).