4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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

C41H32Cl4N8O4 — CID 71056263

IUPAC4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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
SMILESCN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(CN1CC(c3ccc(C#N)cc3)[C@]3(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N3C)CC2c1ccc(C#N)cc1
InChIInChI=1S/C41H32Cl4N8O4/c1-48-38(56)52(32-13-28(42)11-29(43)14-32)36(54)40(48)21-50(19-34(40)26-7-3-24(17-46)4-8-26)23-51-20-35(27-9-5-25(18-47)6-10-27)41(22-51)37(55)53(39(57)49(41)2)33-15-30(44)12-31(45)16-33/h3-16,34-35H,19-23H2,1-2H3/t34?,35?,40-,41-/m1/s1
InChIKeyBSALBUDTYBKLNN-UZZKVRJYSA-N
MW842.57 g/mol
LogP7.17
Rot. Bonds6

About 4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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 (PubChem CID 71056263) has the molecular formula C41H32Cl4N8O4 and a molecular weight of 842.57 g/mol. Its IUPAC name is 4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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.

Molecular Properties

Compound Name4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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
PubChem CID71056263
Molecular FormulaC41H32Cl4N8O4
Molecular Weight842.57 g/mol
Exact Mass840.13
IUPAC Name4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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
SMILESCN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(CN1CC(c3ccc(C#N)cc3)[C@]3(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N3C)CC2c1ccc(C#N)cc1
InChIInChI=1S/C41H32Cl4N8O4/c1-48-38(56)52(32-13-28(42)11-29(43)14-32)36(54)40(48)21-50(19-34(40)26-7-3-24(17-46)4-8-26)23-51-20-35(27-9-5-25(18-47)6-10-27)41(22-51)37(55)53(39(57)49(41)2)33-15-30(44)12-31(45)16-33/h3-16,34-35H,19-23H2,1-2H3/t34?,35?,40-,41-/m1/s1
InChIKeyBSALBUDTYBKLNN-UZZKVRJYSA-N
XLogP7.17
TPSA135.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.57
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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?
The IUPAC name of 4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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 (CID 71056263) is 4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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.
What is the SMILES notation for 4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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?
The canonical SMILES for 4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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 is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(CN1CC(c3ccc(C#N)cc3)[C@]3(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N3C)CC2c1ccc(C#N)cc1.
What is the InChIKey of 4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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?
The InChIKey is BSALBUDTYBKLNN-UZZKVRJYSA-N. The full InChI is InChI=1S/C41H32Cl4N8O4/c1-48-38(56)52(32-13-28(42)11-29(43)14-32)36(54)40(48)21-50(19-34(40)26-7-3-24(17-46)4-8-26)23-51-20-35(27-9-5-25(18-47)6-10-27)41(22-51)37(55)53(39(57)49(41)2)33-15-30(44)12-31(45)16-33/h3-16,34-35H,19-23H2,1-2H3/t34?,35?,40-,41-/m1/s1.
What are the key properties of 4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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 has a molecular weight of 842.57 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-7-[[(5S)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-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 is sourced from PubChem (CID 71056263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).