4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane

C84H71Cl7N16O8 — CID 160893169

About 4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane

4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane (PubChem CID 160893169) has the molecular formula C84H71Cl7N16O8 and a molecular weight of 1680.77 g/mol. Its IUPAC name is 4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane.

Molecular Properties

• Compound Name: 4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane
• PubChem CID: 160893169
• Molecular Formula: C84H71Cl7N16O8
• Molecular Weight: 1680.77 g/mol
• Exact Mass: 1676.35
• IUPAC Name: 4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane
• SMILES: C.[C-]#[N+]c1ccc([C@@H]2CN(CN3C[C@@H](c4ccc(C#N)cc4)[C@]4(C3)C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N4C)C[C@]23C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)cc1.[C-]#[N+]c1ccc([C@H]2CN(CN3C[C@@H](c4ccc(C#N)cc4)[C@]4(C3)C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N4C)C[C@@]23C(=O)N(c2cc(C)cc(Cl)c2)C(=O)N3C)cc1
• InChI: InChI=1S/C42H35Cl3N8O4.C41H32Cl4N8O4.CH4/c1-25-13-29(43)16-33(14-25)52-37(54)42(48(3)39(52)56)23-51(21-36(42)28-9-11-32(47-2)12-10-28)24-50-20-35(27-7-5-26(19-46)6-8-27)41(22-50)38(55)53(40(57)49(41)4)34-17-30(44)15-31(45)18-34;1-47-31-10-8-26(9-11-31)35-20-51(22-41(35)37(55)53(39(57)49(41)3)33-16-29(44)13-30(45)17-33)23-50-19-34(25-6-4-24(18-46)5-7-25)40(21-50)36(54)52(38(56)48(40)2)32-14-27(42)12-28(43)15-32;/h5-18,35-36H,20-24H2,1,3-4H3;4-17,34-35H,19-23H2,2-3H3;1H4/t35-,36+,41+,42-;34-,35-,40+,41+;/m00./s1
• InChIKey: SONPWFZEFYHLQN-JUYSHKGLSA-N
• XLogP: 16.00
• TPSA: 231.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.77
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane?

The IUPAC name of 4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane (CID 160893169) is 4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane.

What is the SMILES notation for 4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane?

The canonical SMILES for 4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane is C.[C-]#[N+]c1ccc([C@@H]2CN(CN3C[C@@H](c4ccc(C#N)cc4)[C@]4(C3)C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N4C)C[C@]23C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)cc1.[C-]#[N+]c1ccc([C@H]2CN(CN3C[C@@H](c4ccc(C#N)cc4)[C@]4(C3)C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N4C)C[C@@]23C(=O)N(c2cc(C)cc(Cl)c2)C(=O)N3C)cc1.

What is the InChIKey of 4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane?

The InChIKey is SONPWFZEFYHLQN-JUYSHKGLSA-N. The full InChI is InChI=1S/C42H35Cl3N8O4.C41H32Cl4N8O4.CH4/c1-25-13-29(43)16-33(14-25)52-37(54)42(48(3)39(52)56)23-51(21-36(42)28-9-11-32(47-2)12-10-28)24-50-20-35(27-7-5-26(19-46)6-8-27)41(22-50)38(55)53(40(57)49(41)4)34-17-30(44)15-31(45)18-34;1-47-31-10-8-26(9-11-31)35-20-51(22-41(35)37(55)53(39(57)49(41)3)33-16-29(44)13-30(45)17-33)23-50-19-34(25-6-4-24(18-46)5-7-25)40(21-50)36(54)52(38(56)48(40)2)32-14-27(42)12-28(43)15-32;/h5-18,35-36H,20-24H2,1,3-4H3;4-17,34-35H,19-23H2,2-3H3;1H4/t35-,36+,41+,42-;34-,35-,40+,41+;/m00./s1.

What are the key properties of 4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane?

4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane has a molecular weight of 1680.77 g/mol, XLogP of 16.00, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S,9R)-7-[[(5R,9S)-3-(3-chloro-5-methylphenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;4-[(5S,9R)-3-(3,5-dichlorophenyl)-7-[[(5S,9R)-3-(3,5-dichlorophenyl)-9-(4-isocyanophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile;methane is sourced from PubChem (CID 160893169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).