(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

IUPAC(5R,6R)-5-[4-amino-3-(1,3-oxazole-5-carboximidoyl)anilino]-6-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;molecular hydrogen;hydroiodide
SMILESI.[H]/N=C(\c1cnco1)c1cc(N[C@H]2c3ccc(C#N)cc3CC[C@H]2C)ccc1N.[H][H].[H][H]
InChIInChI=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
InChIKeyOHRULEUBYVHAHG-HNFTVAQDSA-N
MW503.39 g/mol
LogP5.39
Rot. Bonds4

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 CID156851073
Molecular FormulaC22H26IN5O
Molecular Weight503.39 g/mol
Exact Mass503.12
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
SMILESI.[H]/N=C(\c1cnco1)c1cc(N[C@H]2c3ccc(C#N)cc3CC[C@H]2C)ccc1N.[H][H].[H][H]
InChIInChI=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
InChIKeyOHRULEUBYVHAHG-HNFTVAQDSA-N
XLogP5.39
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-amino-N-methyl-3-(1,3-oxazole-5-carboximidoyl)anilino]-2,3-dihydro-1H-indene-5-carbonitrile
CID 156851052
1-(4-amino-3-ethanimidoylanilino)-2,3-dihydro-1H-indene-5-carbonitrile
CID 166728056
1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 156850924
5-(4-amino-3-ethanimidoylanilino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850754
3-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-2,3-dihydro-1H-indene-4-carbonitrile
CID 156850725
5-[4-amino-3-(cyclohexene-1-carboximidoyl)anilino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 156850980
N-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3-methyl-4-(trifluoromethyl)pyridine-2-carboxamide;molecular hydrogen
CID 155574812
N-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenyl]-2-cyano-3-ethylpyridine-4-carboxamide
CID 155481751
(8R)-8-[4-amino-3-(1,3-thiazole-5-carboximidoyl)anilino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156851112
8-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)anilino]-2-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 156850731
N-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenyl]-3-bromo-2-methoxy-6-methylbenzamide
CID 155482075
2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile
CID 156850621

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).