(5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide

C₂₂H₂₆IN₅O — CID 156851073

About (5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide

(5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide (PubChem CID 156851073) has the molecular formula C₂₂H₂₆IN₅O and a molecular weight of 503.39 g/mol. Its IUPAC name is (5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide.

Molecular Properties

• Compound Name: (5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide
• PubChem CID: 156851073
• Molecular Formula: C₂₂H₂₆IN₅O
• Molecular Weight: 503.39 g/mol
• Exact Mass: 503.12
• IUPAC Name: (5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide
• SMILES: I.[H]/N=C(\c1cnco1)c1cc(N[C@H]2c3ccc(C#N)cc3CC[C@H]2C)ccc1N.[H][H].[H][H]
• InChI: InChI=1S/C22H21N5O.HI.2H2/c1-13-2-4-15-8-14(10-23)3-6-17(15)22(13)27-16-5-7-19(24)18(9-16)21(25)20-11-26-12-28-20;;;/h3,5-9,11-13,22,25,27H,2,4,24H2,1H3;3*1H/b25-21-;;;/t13-,22-;;;/m1.../s1
• InChIKey: OHRULEUBYVHAHG-HNFTVAQDSA-N
• XLogP: 5.39
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide?

The IUPAC name of (5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide (CID 156851073) is (5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide.

What is the SMILES notation for (5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide?

The canonical SMILES for (5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide is I.[H]/N=C(\c1cnco1)c1cc(N[C@H]2c3ccc(C#N)cc3CC[C@H]2C)ccc1N.[H][H].[H][H].

What is the InChIKey of (5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide?

The InChIKey is OHRULEUBYVHAHG-HNFTVAQDSA-N. The full InChI is InChI=1S/C22H21N5O.HI.2H2/c1-13-2-4-15-8-14(10-23)3-6-17(15)22(13)27-16-5-7-19(24)18(9-16)21(25)20-11-26-12-28-20;;;/h3,5-9,11-13,22,25,27H,2,4,24H2,1H3;3*1H/b25-21-;;;/t13-,22-;;;/m1.../s1.

What are the key properties of (5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide?

(5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide has a molecular weight of 503.39 g/mol, XLogP of 5.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide is sourced from PubChem (CID 156851073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156851073 — identifiers, structure, computed properties (public domain)

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