1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione

C70H76N6O9 — CID 138492812

About 1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione

1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 138492812) has the molecular formula C70H76N6O9 and a molecular weight of 1145.41 g/mol. Its IUPAC name is 1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 138492812
• Molecular Formula: C70H76N6O9
• Molecular Weight: 1145.41 g/mol
• Exact Mass: 1144.57
• IUPAC Name: 1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(CC2C(=O)N(Cc3ccccc3)C(=O)N(C3CCCCC3)C2=O)cc1C1CCCC(N2C(=O)C(Cc3cccc(C4CCCC(N5C(=O)C(c6ccccc6)C(=O)N(C6CCCCC6)C5=O)C4)c3)C(=O)N(c3ccccc3)C2=O)C1
• InChI: InChI=1S/C70H76N6O9/c1-45-36-37-48(41-59-62(77)71(44-46-20-7-2-8-21-46)68(83)72(63(59)78)53-28-11-4-12-29-53)39-58(45)52-27-19-35-57(43-52)75-65(80)60(64(79)73(69(75)84)54-30-13-5-14-31-54)40-47-22-17-25-50(38-47)51-26-18-34-56(42-51)76-67(82)61(49-23-9-3-10-24-49)66(81)74(70(76)85)55-32-15-6-16-33-55/h2-3,5,7-10,13-14,17,20-25,30-31,36-39,51-53,55-57,59-61H,4,6,11-12,15-16,18-19,26-29,32-35,40-44H2,1H3
• InChIKey: MXDAZHSLSWDNBT-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 173.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.41
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione (CID 138492812) is 1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione is Cc1ccc(CC2C(=O)N(Cc3ccccc3)C(=O)N(C3CCCCC3)C2=O)cc1C1CCCC(N2C(=O)C(Cc3cccc(C4CCCC(N5C(=O)C(c6ccccc6)C(=O)N(C6CCCCC6)C5=O)C4)c3)C(=O)N(c3ccccc3)C2=O)C1.

What is the InChIKey of 1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is MXDAZHSLSWDNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76N6O9/c1-45-36-37-48(41-59-62(77)71(44-46-20-7-2-8-21-46)68(83)72(63(59)78)53-28-11-4-12-29-53)39-58(45)52-27-19-35-57(43-52)75-65(80)60(64(79)73(69(75)84)54-30-13-5-14-31-54)40-47-22-17-25-50(38-47)51-26-18-34-56(42-51)76-67(82)61(49-23-9-3-10-24-49)66(81)74(70(76)85)55-32-15-6-16-33-55/h2-3,5,7-10,13-14,17,20-25,30-31,36-39,51-53,55-57,59-61H,4,6,11-12,15-16,18-19,26-29,32-35,40-44H2,1H3.

What are the key properties of 1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione?

1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 1145.41 g/mol, XLogP of 12.29, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[(1-benzyl-3-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-yl)methyl]-2-methylphenyl]cyclohexyl]-5-[[3-[3-(3-cyclohexyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)cyclohexyl]phenyl]methyl]-3-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 138492812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).