5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile

C21H14N6O4 — CID 166021733

IUPAC5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile
SMILES[C-]#[N+]c1cc(N)ccc1N1C(=O)C[C@]2(CC(=O)N(c3ccc(N)cc3C#N)C2=O)C1=O
InChIInChI=1S/C21H14N6O4/c1-25-14-7-13(24)3-5-16(14)27-18(29)9-21(20(27)31)8-17(28)26(19(21)30)15-4-2-12(23)6-11(15)10-22/h2-7H,8-9,23-24H2/t21-/m0/s1
InChIKeySSGNZMLELXDEJU-NRFANRHFSA-N
MW414.38 g/mol
LogP1.49
Rot. Bonds2

About 5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile

5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile (PubChem CID 166021733) has the molecular formula C21H14N6O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is 5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile
PubChem CID166021733
Molecular FormulaC21H14N6O4
Molecular Weight414.38 g/mol
Exact Mass414.11
IUPAC Name5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile
SMILES[C-]#[N+]c1cc(N)ccc1N1C(=O)C[C@]2(CC(=O)N(c3ccc(N)cc3C#N)C2=O)C1=O
InChIInChI=1S/C21H14N6O4/c1-25-14-7-13(24)3-5-16(14)27-18(29)9-21(20(27)31)8-17(28)26(19(21)30)15-4-2-12(23)6-11(15)10-22/h2-7H,8-9,23-24H2/t21-/m0/s1
InChIKeySSGNZMLELXDEJU-NRFANRHFSA-N
XLogP1.49
TPSA154.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-5-[4-[5-(4-amino-2-cyanophenyl)-1,3-dioxoisoindol-2-yl]-3-isocyanophenyl]benzonitrile
CID 171043335
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5-amino-2-[2-(4-amino-2-cyanophenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]benzonitrile
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5-amino-2-(2-azaspiro[3.6]decan-2-yl)benzonitrile
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5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile?
The IUPAC name of 5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile (CID 166021733) is 5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile.
What is the SMILES notation for 5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile?
The canonical SMILES for 5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile is [C-]#[N+]c1cc(N)ccc1N1C(=O)C[C@]2(CC(=O)N(c3ccc(N)cc3C#N)C2=O)C1=O.
What is the InChIKey of 5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile?
The InChIKey is SSGNZMLELXDEJU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H14N6O4/c1-25-14-7-13(24)3-5-16(14)27-18(29)9-21(20(27)31)8-17(28)26(19(21)30)15-4-2-12(23)6-11(15)10-22/h2-7H,8-9,23-24H2/t21-/m0/s1.
What are the key properties of 5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile?
5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile has a molecular weight of 414.38 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5S)-2-(4-amino-2-isocyanophenyl)-1,3,6,8-tetraoxo-2,7-diazaspiro[4.4]nonan-7-yl]benzonitrile is sourced from PubChem (CID 166021733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).