2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide

C117H129BBr4IN13O10S2 — CID 159957431

About 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide

2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide (PubChem CID 159957431) has the molecular formula C117H129BBr4IN13O10S2 and a molecular weight of 2398.87 g/mol. Its IUPAC name is 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide.

Molecular Properties

• Compound Name: 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide
• PubChem CID: 159957431
• Molecular Formula: C117H129BBr4IN13O10S2
• Molecular Weight: 2398.87 g/mol
• Exact Mass: 2393.53
• IUPAC Name: 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide
• SMILES: BrCC1CCCCC1.I.N.N#Cc1cccc(B(O)O)c1.NC1=NC2(CC(c3ccccc3)Oc3ccc(Br)cc32)C(=O)N1CC1CCCCC1.O=C1N(CC2CCCCC2)C(SCC2CCCCC2)=NC12CC(c1ccccc1)Oc1ccc(Br)cc12.O=C1NC(=S)NC12CC(c1ccccc1)Oc1ccc(Br)cc12.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4ccccc4)O3)N=C(N)N(CC3CCCCC3)C2=O)c1
• InChI: InChI=1S/C31H37BrN2O2S.C31H30N4O2.C24H26BrN3O2.C17H13BrN2O2S.C7H6BNO2.C7H13Br.HI.H3N/c32-25-16-17-27-26(18-25)31(19-28(36-27)24-14-8-3-9-15-24)29(35)34(20-22-10-4-1-5-11-22)30(33-31)37-21-23-12-6-2-7-13-23;1-33-25-14-8-13-23(17-25)24-15-16-27-26(18-24)31(19-28(37-27)22-11-6-3-7-12-22)29(36)35(30(32)34-31)20-21-9-4-2-5-10-21;25-18-11-12-20-19(13-18)24(14-21(30-20)17-9-5-2-6-10-17)22(29)28(23(26)27-24)15-16-7-3-1-4-8-16;18-11-6-7-13-12(8-11)17(15(21)19-16(23)20-17)9-14(22-13)10-4-2-1-3-5-10;9-5-6-2-1-3-7(4-6)8(10)11;8-6-7-4-2-1-3-5-7;;/h3,8-9,14-18,22-23,28H,1-2,4-7,10-13,19-21H2;3,6-8,11-18,21,28H,2,4-5,9-10,19-20H2,(H2,32,34);2,5-6,9-13,16,21H,1,3-4,7-8,14-15H2,(H2,26,27);1-8,14H,9H2,(H2,19,20,21,23);1-4,10-11H;7H,1-6H2;1H;1H3
• InChIKey: SNNPQJNWSRDQTK-UHFFFAOYSA-N
• XLogP: 25.68
• TPSA: 331.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2398.87
LogP ≤ 5	25.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide?

The IUPAC name of 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide (CID 159957431) is 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide.

What is the SMILES notation for 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide?

The canonical SMILES for 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide is BrCC1CCCCC1.I.N.N#Cc1cccc(B(O)O)c1.NC1=NC2(CC(c3ccccc3)Oc3ccc(Br)cc32)C(=O)N1CC1CCCCC1.O=C1N(CC2CCCCC2)C(SCC2CCCCC2)=NC12CC(c1ccccc1)Oc1ccc(Br)cc12.O=C1NC(=S)NC12CC(c1ccccc1)Oc1ccc(Br)cc12.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4ccccc4)O3)N=C(N)N(CC3CCCCC3)C2=O)c1.

What is the InChIKey of 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide?

The InChIKey is SNNPQJNWSRDQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN2O2S.C31H30N4O2.C24H26BrN3O2.C17H13BrN2O2S.C7H6BNO2.C7H13Br.HI.H3N/c32-25-16-17-27-26(18-25)31(19-28(36-27)24-14-8-3-9-15-24)29(35)34(20-22-10-4-1-5-11-22)30(33-31)37-21-23-12-6-2-7-13-23;1-33-25-14-8-13-23(17-25)24-15-16-27-26(18-24)31(19-28(37-27)22-11-6-3-7-12-22)29(36)35(30(32)34-31)20-21-9-4-2-5-10-21;25-18-11-12-20-19(13-18)24(14-21(30-20)17-9-5-2-6-10-17)22(29)28(23(26)27-24)15-16-7-3-1-4-8-16;18-11-6-7-13-12(8-11)17(15(21)19-16(23)20-17)9-14(22-13)10-4-2-1-3-5-10;9-5-6-2-1-3-7(4-6)8(10)11;8-6-7-4-2-1-3-5-7;;/h3,8-9,14-18,22-23,28H,1-2,4-7,10-13,19-21H2;3,6-8,11-18,21,28H,2,4-5,9-10,19-20H2,(H2,32,34);2,5-6,9-13,16,21H,1,3-4,7-8,14-15H2,(H2,26,27);1-8,14H,9H2,(H2,19,20,21,23);1-4,10-11H;7H,1-6H2;1H;1H3.

What are the key properties of 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide?

2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide has a molecular weight of 2398.87 g/mol, XLogP of 25.68, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-3'-(cyclohexylmethyl)-6-(3-isocyanophenyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;azane;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;bromomethylcyclohexane;6-bromo-2-phenyl-2'-sulfanylidenespiro[2,3-dihydrochromene-4,5'-imidazolidine]-4'-one;(3-cyanophenyl)boronic acid;hydroiodide is sourced from PubChem (CID 159957431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).