1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide

C47H29N9O5 — CID 137495995

IUPAC1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide
SMILESO=C1Nc2ccccc2C(=O)/C1=C1\N/C(=N\c2ccc(/N=N/c3c(O)c(C(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)cc4ccc5c6ccccc6[nH]c5c34)cc2)c2ccccc21
InChIInChI=1S/C47H29N9O5/c57-42-31-10-4-6-12-34(31)51-46(60)38(42)40-28-8-1-2-9-30(28)44(54-40)48-24-14-16-25(17-15-24)55-56-41-37-23(13-19-29-27-7-3-5-11-33(27)50-39(29)37)21-32(43(41)58)45(59)49-26-18-20-35-36(22-26)53-47(61)52-35/h1-22,50,58H,(H,48,54)(H,49,59)(H,51,60)(H2,52,53,61)/b40-38+,56-55+
InChIKeyQVIYTMOZOVODMB-ZNMHBLEISA-N
MW799.81 g/mol
LogP9.24
Rot. Bonds5

About 1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide

1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide (PubChem CID 137495995) has the molecular formula C47H29N9O5 and a molecular weight of 799.81 g/mol. Its IUPAC name is 1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide.

Molecular Properties

Compound Name1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide
PubChem CID137495995
Molecular FormulaC47H29N9O5
Molecular Weight799.81 g/mol
Exact Mass799.23
IUPAC Name1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide
SMILESO=C1Nc2ccccc2C(=O)/C1=C1\N/C(=N\c2ccc(/N=N/c3c(O)c(C(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)cc4ccc5c6ccccc6[nH]c5c34)cc2)c2ccccc21
InChIInChI=1S/C47H29N9O5/c57-42-31-10-4-6-12-34(31)51-46(60)38(42)40-28-8-1-2-9-30(28)44(54-40)48-24-14-16-25(17-15-24)55-56-41-37-23(13-19-29-27-7-3-5-11-33(27)50-39(29)37)21-32(43(41)58)45(59)49-26-18-20-35-36(22-26)53-47(61)52-35/h1-22,50,58H,(H,48,54)(H,49,59)(H,51,60)(H2,52,53,61)/b40-38+,56-55+
InChIKeyQVIYTMOZOVODMB-ZNMHBLEISA-N
XLogP9.24
TPSA209.05 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.81
LogP ≤ 59.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide?
The IUPAC name of 1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide (CID 137495995) is 1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide.
What is the SMILES notation for 1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide?
The canonical SMILES for 1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide is O=C1Nc2ccccc2C(=O)/C1=C1\N/C(=N\c2ccc(/N=N/c3c(O)c(C(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)cc4ccc5c6ccccc6[nH]c5c34)cc2)c2ccccc21.
What is the InChIKey of 1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide?
The InChIKey is QVIYTMOZOVODMB-ZNMHBLEISA-N. The full InChI is InChI=1S/C47H29N9O5/c57-42-31-10-4-6-12-34(31)51-46(60)38(42)40-28-8-1-2-9-30(28)44(54-40)48-24-14-16-25(17-15-24)55-56-41-37-23(13-19-29-27-7-3-5-11-33(27)50-39(29)37)21-32(43(41)58)45(59)49-26-18-20-35-36(22-26)53-47(61)52-35/h1-22,50,58H,(H,48,54)(H,49,59)(H,51,60)(H2,52,53,61)/b40-38+,56-55+.
What are the key properties of 1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide?
1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide has a molecular weight of 799.81 g/mol, XLogP of 9.24, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide is sourced from PubChem (CID 137495995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).