N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide

C69H50N18O12 — CID 59762855

About N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide

N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 59762855) has the molecular formula C69H50N18O12 and a molecular weight of 1323.27 g/mol. Its IUPAC name is N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 59762855
• Molecular Formula: C69H50N18O12
• Molecular Weight: 1323.27 g/mol
• Exact Mass: 1322.39
• IUPAC Name: N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: CNC(=O)c1ccc2c(c1)C(=O)N(c1nc(CCn3ccnc3C)nc(N3C(=O)c4ccc(C(=O)Nc5ccc(Cc6ccc(NC(=O)c7ccc8c(c7)C(=O)N(c7nc(CCn9ccnc9C)nc(N9C(=O)c%10ccc(C(=O)NC)cc%10C9=O)n7)C8=O)cc6)cc5)cc4C3=O)n1)C2=O
• InChI: InChI=1S/C69H50N18O12/c1-34-72-23-27-82(34)25-21-52-76-66(84-58(92)44-17-9-38(54(88)70-3)30-48(44)62(84)96)80-68(78-52)86-60(94)46-19-11-40(32-50(46)64(86)98)56(90)74-42-13-5-36(6-14-42)29-37-7-15-43(16-8-37)75-57(91)41-12-20-47-51(33-41)65(99)87(61(47)95)69-79-53(22-26-83-28-24-73-35(83)2)77-67(81-69)85-59(93)45-18-10-39(55(89)71-4)31-49(45)63(85)97/h5-20,23-24,27-28,30-33H,21-22,25-26,29H2,1-4H3,(H,70,88)(H,71,89)(H,74,90)(H,75,91)
• InChIKey: XDCWKMQAMFBKJM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 378.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.27
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide (CID 59762855) is N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide is CNC(=O)c1ccc2c(c1)C(=O)N(c1nc(CCn3ccnc3C)nc(N3C(=O)c4ccc(C(=O)Nc5ccc(Cc6ccc(NC(=O)c7ccc8c(c7)C(=O)N(c7nc(CCn9ccnc9C)nc(N9C(=O)c%10ccc(C(=O)NC)cc%10C9=O)n7)C8=O)cc6)cc5)cc4C3=O)n1)C2=O.

What is the InChIKey of N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is XDCWKMQAMFBKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50N18O12/c1-34-72-23-27-82(34)25-21-52-76-66(84-58(92)44-17-9-38(54(88)70-3)30-48(44)62(84)96)80-68(78-52)86-60(94)46-19-11-40(32-50(46)64(86)98)56(90)74-42-13-5-36(6-14-42)29-37-7-15-43(16-8-37)75-57(91)41-12-20-47-51(33-41)65(99)87(61(47)95)69-79-53(22-26-83-28-24-73-35(83)2)77-67(81-69)85-59(93)45-18-10-39(55(89)71-4)31-49(45)63(85)97/h5-20,23-24,27-28,30-33H,21-22,25-26,29H2,1-4H3,(H,70,88)(H,71,89)(H,74,90)(H,75,91).

What are the key properties of N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide?

N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 1323.27 g/mol, XLogP of 5.57, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 59762855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).