bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate

C44H44N8O8 — CID 67885691

IUPACbis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
SMILESCc1[nH]cnc1CC1CC(OC(=O)/C=C\C(=O)OC2CC(Cc3nc[nH]c3C)C(=O)c3c2n(C(=O)N(C)C)c2ccccc32)c2c(c3ccccc3n2C(=O)N(C)C)C1=O
InChIInChI=1S/C44H44N8O8/c1-23-29(47-21-45-23)17-25-19-33(39-37(41(25)55)27-11-7-9-13-31(27)51(39)43(57)49(3)4)59-35(53)15-16-36(54)60-34-20-26(18-30-24(2)46-22-48-30)42(56)38-28-12-8-10-14-32(28)52(40(34)38)44(58)50(5)6/h7-16,21-22,25-26,33-34H,17-20H2,1-6H3,(H,45,47)(H,46,48)/b16-15-
InChIKeyGRTQNRJIUYYRDQ-NXVVXOECSA-N
MW812.88 g/mol
LogP6.03
Rot. Bonds8

About bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate

bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate (PubChem CID 67885691) has the molecular formula C44H44N8O8 and a molecular weight of 812.88 g/mol. Its IUPAC name is bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
PubChem CID67885691
Molecular FormulaC44H44N8O8
Molecular Weight812.88 g/mol
Exact Mass812.33
IUPAC Namebis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
SMILESCc1[nH]cnc1CC1CC(OC(=O)/C=C\C(=O)OC2CC(Cc3nc[nH]c3C)C(=O)c3c2n(C(=O)N(C)C)c2ccccc32)c2c(c3ccccc3n2C(=O)N(C)C)C1=O
InChIInChI=1S/C44H44N8O8/c1-23-29(47-21-45-23)17-25-19-33(39-37(41(25)55)27-11-7-9-13-31(27)51(39)43(57)49(3)4)59-35(53)15-16-36(54)60-34-20-26(18-30-24(2)46-22-48-30)42(56)38-28-12-8-10-14-32(28)52(40(34)38)44(58)50(5)6/h7-16,21-22,25-26,33-34H,17-20H2,1-6H3,(H,45,47)(H,46,48)/b16-15-
InChIKeyGRTQNRJIUYYRDQ-NXVVXOECSA-N
XLogP6.03
TPSA194.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.88
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate (CID 67885691) is bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate is Cc1[nH]cnc1CC1CC(OC(=O)/C=C\C(=O)OC2CC(Cc3nc[nH]c3C)C(=O)c3c2n(C(=O)N(C)C)c2ccccc32)c2c(c3ccccc3n2C(=O)N(C)C)C1=O.
What is the InChIKey of bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
The InChIKey is GRTQNRJIUYYRDQ-NXVVXOECSA-N. The full InChI is InChI=1S/C44H44N8O8/c1-23-29(47-21-45-23)17-25-19-33(39-37(41(25)55)27-11-7-9-13-31(27)51(39)43(57)49(3)4)59-35(53)15-16-36(54)60-34-20-26(18-30-24(2)46-22-48-30)42(56)38-28-12-8-10-14-32(28)52(40(34)38)44(58)50(5)6/h7-16,21-22,25-26,33-34H,17-20H2,1-6H3,(H,45,47)(H,46,48)/b16-15-.
What are the key properties of bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate has a molecular weight of 812.88 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[9-(dimethylcarbamoyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 67885691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).