N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide

C37H26N10O3 — CID 137242458

IUPACN-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1NC(=O)C1=CC(=C2C=CN(CC(=O)C(C#N)=C3N=c4ccccc4=N3)C=C2)Nc2ccccc21
InChIInChI=1S/C37H26N10O3/c38-18-24(35-41-26-9-3-4-10-27(26)42-35)31(48)19-46-15-13-21(14-16-46)30-17-23(22-7-1-2-8-25(22)40-30)37(50)45-47-20-32(49)33(34(47)39)36-43-28-11-5-6-12-29(28)44-36/h1-17,39-40,49H,19-20H2,(H,43,44)(H,45,50)/b39-34-
InChIKeySJNBACRUXSPITH-RSHGFABKSA-N
MW658.68 g/mol
LogP3.52
Rot. Bonds6

About N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide

N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide (PubChem CID 137242458) has the molecular formula C37H26N10O3 and a molecular weight of 658.68 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide
PubChem CID137242458
Molecular FormulaC37H26N10O3
Molecular Weight658.68 g/mol
Exact Mass658.22
IUPAC NameN-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1NC(=O)C1=CC(=C2C=CN(CC(=O)C(C#N)=C3N=c4ccccc4=N3)C=C2)Nc2ccccc21
InChIInChI=1S/C37H26N10O3/c38-18-24(35-41-26-9-3-4-10-27(26)42-35)31(48)19-46-15-13-21(14-16-46)30-17-23(22-7-1-2-8-25(22)40-30)37(50)45-47-20-32(49)33(34(47)39)36-43-28-11-5-6-12-29(28)44-36/h1-17,39-40,49H,19-20H2,(H,43,44)(H,45,50)/b39-34-
InChIKeySJNBACRUXSPITH-RSHGFABKSA-N
XLogP3.52
TPSA185.95 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.68
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzamide
CID 135437503
4-(1H-benzimidazol-2-yl)-5-imino-1-(2-phenylethyl)-2H-pyrrol-3-ol
CID 135491329
4-(1H-benzimidazol-2-yl)-1-[(2R)-butan-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135777981
4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
N-[3-hydroxy-5-imino-4-(4-oxo-3H-quinazolin-2-yl)-2H-pyrrol-1-yl]-3-methoxybenzamide
CID 135507114
2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]sulfonylamino]benzoic acid
CID 135533998
4-(1H-benzimidazol-2-yl)-5-imino-1-(1H-pyrazol-4-yl)-2H-pyrrol-3-ol
CID 136608725
4-(1H-benzimidazol-2-yl)-1-(4-chloro-2-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135584855
4-(1H-benzimidazol-2-yl)-5-imino-1-[2-(1H-indol-3-yl)ethyl]-2H-pyrrol-3-ol
CID 135587955
ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136724108
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724105
4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 135649218

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide (CID 137242458) is N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1NC(=O)C1=CC(=C2C=CN(CC(=O)C(C#N)=C3N=c4ccccc4=N3)C=C2)Nc2ccccc21.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide?
The InChIKey is SJNBACRUXSPITH-RSHGFABKSA-N. The full InChI is InChI=1S/C37H26N10O3/c38-18-24(35-41-26-9-3-4-10-27(26)42-35)31(48)19-46-15-13-21(14-16-46)30-17-23(22-7-1-2-8-25(22)40-30)37(50)45-47-20-32(49)33(34(47)39)36-43-28-11-5-6-12-29(28)44-36/h1-17,39-40,49H,19-20H2,(H,43,44)(H,45,50)/b39-34-.
What are the key properties of N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide?
N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide has a molecular weight of 658.68 g/mol, XLogP of 3.52, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]-2-[1-[3-(benzimidazol-2-ylidene)-3-cyano-2-oxopropyl]-4-pyridinylidene]-1H-quinoline-4-carboxamide is sourced from PubChem (CID 137242458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).