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

C48H50N6O6 — CID 67885624

IUPACbis[9-cyclopentyl-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(C2CCCC2)c2ccccc32)c2c(c3ccccc3n2C2CCCC2)C1=O
InChIInChI=1S/C48H50N6O6/c1-27-35(51-25-49-27)21-29-23-39(45-43(47(29)57)33-15-7-9-17-37(33)53(45)31-11-3-4-12-31)59-41(55)19-20-42(56)60-40-24-30(22-36-28(2)50-26-52-36)48(58)44-34-16-8-10-18-38(34)54(46(40)44)32-13-5-6-14-32/h7-10,15-20,25-26,29-32,39-40H,3-6,11-14,21-24H2,1-2H3,(H,49,51)(H,50,52)/b20-19-
InChIKeyWWBHZMBWVNCBKS-VXPUYCOJSA-N
MW806.96 g/mol
LogP9.20
Rot. Bonds10

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

bis[9-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate (PubChem CID 67885624) has the molecular formula C48H50N6O6 and a molecular weight of 806.96 g/mol. Its IUPAC name is bis[9-cyclopentyl-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-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate
PubChem CID67885624
Molecular FormulaC48H50N6O6
Molecular Weight806.96 g/mol
Exact Mass806.38
IUPAC Namebis[9-cyclopentyl-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(C2CCCC2)c2ccccc32)c2c(c3ccccc3n2C2CCCC2)C1=O
InChIInChI=1S/C48H50N6O6/c1-27-35(51-25-49-27)21-29-23-39(45-43(47(29)57)33-15-7-9-17-37(33)53(45)31-11-3-4-12-31)59-41(55)19-20-42(56)60-40-24-30(22-36-28(2)50-26-52-36)48(58)44-34-16-8-10-18-38(34)54(46(40)44)32-13-5-6-14-32/h7-10,15-20,25-26,29-32,39-40H,3-6,11-14,21-24H2,1-2H3,(H,49,51)(H,50,52)/b20-19-
InChIKeyWWBHZMBWVNCBKS-VXPUYCOJSA-N
XLogP9.20
TPSA153.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.96
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-cyclopentyl-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-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate (CID 67885624) is bis[9-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(C2CCCC2)c2ccccc32)c2c(c3ccccc3n2C2CCCC2)C1=O.
What is the InChIKey of bis[9-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
The InChIKey is WWBHZMBWVNCBKS-VXPUYCOJSA-N. The full InChI is InChI=1S/C48H50N6O6/c1-27-35(51-25-49-27)21-29-23-39(45-43(47(29)57)33-15-7-9-17-37(33)53(45)31-11-3-4-12-31)59-41(55)19-20-42(56)60-40-24-30(22-36-28(2)50-26-52-36)48(58)44-34-16-8-10-18-38(34)54(46(40)44)32-13-5-6-14-32/h7-10,15-20,25-26,29-32,39-40H,3-6,11-14,21-24H2,1-2H3,(H,49,51)(H,50,52)/b20-19-.
What are the key properties of bis[9-cyclopentyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-4-oxo-2,3-dihydro-1H-carbazol-1-yl] (Z)-but-2-enedioate?
bis[9-cyclopentyl-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 806.96 g/mol, XLogP of 9.20, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[9-cyclopentyl-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 67885624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).