bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate

C42H40N8O8 — CID 70415798

About bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate

bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate (PubChem CID 70415798) has the molecular formula C42H40N8O8 and a molecular weight of 784.83 g/mol. Its IUPAC name is bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
• PubChem CID: 70415798
• Molecular Formula: C42H40N8O8
• Molecular Weight: 784.83 g/mol
• Exact Mass: 784.30
• IUPAC Name: bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
• SMILES: Cc1nccn1CC1CC(OC(=O)/C=C\C(=O)OC2CC(Cn3ccnc3C)C(=O)c3c2n(C)c2ccc(C(N)=O)cc32)c2c(c3cc(C(N)=O)ccc3n2C)C1=O
• InChI: InChI=1S/C42H40N8O8/c1-21-45-11-13-49(21)19-25-17-31(37-35(39(25)53)27-15-23(41(43)55)5-7-29(27)47(37)3)57-33(51)9-10-34(52)58-32-18-26(20-50-14-12-46-22(50)2)40(54)36-28-16-24(42(44)56)6-8-30(28)48(4)38(32)36/h5-16,25-26,31-32H,17-20H2,1-4H3,(H2,43,55)(H2,44,56)/b10-9-
• InChIKey: DGTFFFVBDYJDMN-KTKRTIGZSA-N
• XLogP: 4.11
• TPSA: 218.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.83
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?

The IUPAC name of bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate (CID 70415798) is bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate.

What is the SMILES notation for bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?

The canonical SMILES for bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate is Cc1nccn1CC1CC(OC(=O)/C=C\C(=O)OC2CC(Cn3ccnc3C)C(=O)c3c2n(C)c2ccc(C(N)=O)cc32)c2c(c3cc(C(N)=O)ccc3n2C)C1=O.

What is the InChIKey of bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?

The InChIKey is DGTFFFVBDYJDMN-KTKRTIGZSA-N. The full InChI is InChI=1S/C42H40N8O8/c1-21-45-11-13-49(21)19-25-17-31(37-35(39(25)53)27-15-23(41(43)55)5-7-29(27)47(37)3)57-33(51)9-10-34(52)58-32-18-26(20-50-14-12-46-22(50)2)40(54)36-28-16-24(42(44)56)6-8-30(28)48(4)38(32)36/h5-16,25-26,31-32H,17-20H2,1-4H3,(H2,43,55)(H2,44,56)/b10-9-.

What are the key properties of bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?

bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate has a molecular weight of 784.83 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[6-carbamoyl-9-methyl-3-[(2-methylimidazol-1-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 70415798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).