(3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile

C15H14N4O3 — CID 98085178

IUPAC(3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile
SMILESC[C@@H]1[C@@]2(C(=O)NC(N)=C2C#N)C(=O)N[C@]1(O)c1ccccc1
InChIInChI=1S/C15H14N4O3/c1-8-14(10(7-16)11(17)18-12(14)20)13(21)19-15(8,22)9-5-3-2-4-6-9/h2-6,8,22H,17H2,1H3,(H,18,20)(H,19,21)/t8-,14-,15-/m1/s1
InChIKeyIAWKKRFIJOXXHV-KBOAJJQZSA-N
MW298.30 g/mol
LogP-0.59
Rot. Bonds1

About (3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile

(3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile (PubChem CID 98085178) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is (3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile.

Molecular Properties

Compound Name(3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile
PubChem CID98085178
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name(3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile
SMILESC[C@@H]1[C@@]2(C(=O)NC(N)=C2C#N)C(=O)N[C@]1(O)c1ccccc1
InChIInChI=1S/C15H14N4O3/c1-8-14(10(7-16)11(17)18-12(14)20)13(21)19-15(8,22)9-5-3-2-4-6-9/h2-6,8,22H,17H2,1H3,(H,18,20)(H,19,21)/t8-,14-,15-/m1/s1
InChIKeyIAWKKRFIJOXXHV-KBOAJJQZSA-N
XLogP-0.59
TPSA128.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-amino-3-hydroxy-3,4-dimethyl-1,6-dioxo-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile
CID 102191912
1,6-dicyano-4-hydroxy-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 609701
2-amino-4-methyl-4-phenyl-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile
CID 4090682
2'-amino-7',7'-dimethyl-2,5'-dioxospiro[1H-indole-3,4'-4a,6-dihydro-1H-quinoline]-3'-carbonitrile
CID 3460786
5-hydroxy-4-methyl-2-oxo-5-phenyl-1H-pyrrole-3-carbonitrile
CID 15557434
4-hydroxy-2-oxo-4-phenyl-6-oxa-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 85145045
(3S,5S)-2-amino-3-hydroxy-5-methyl-3-phenylcyclopentene-1-carbonitrile
CID 101115949
2-methyl-3-oxo-6,6-diphenyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
CID 67798474
(2S,3S,3aS,5S,6S,6aS)-3,6-dimethyl-2,3a,5,6a-tetraphenyl-3,6-dihydrofuro[3,2-b]furan-2,5-diol
CID 15650117
(1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
CID 723198
2-(2-aminophenyl)-4-methyl-4-phenyl-1H-imidazol-5-one
CID 139822658
(3R,4S,5R,6R)-4-(3-bromophenyl)-5-cyano-6-hydroxy-2-oxo-6-phenylpiperidine-3-carboxamide
CID 7375155

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile?
The IUPAC name of (3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile (CID 98085178) is (3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile.
What is the SMILES notation for (3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile?
The canonical SMILES for (3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile is C[C@@H]1[C@@]2(C(=O)NC(N)=C2C#N)C(=O)N[C@]1(O)c1ccccc1.
What is the InChIKey of (3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile?
The InChIKey is IAWKKRFIJOXXHV-KBOAJJQZSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-8-14(10(7-16)11(17)18-12(14)20)13(21)19-15(8,22)9-5-3-2-4-6-9/h2-6,8,22H,17H2,1H3,(H,18,20)(H,19,21)/t8-,14-,15-/m1/s1.
What are the key properties of (3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile?
(3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile has a molecular weight of 298.30 g/mol, XLogP of -0.59, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-8-amino-3-hydroxy-4-methyl-1,6-dioxo-3-phenyl-2,7-diazaspiro[4.4]non-8-ene-9-carbonitrile is sourced from PubChem (CID 98085178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).