methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate

C44H36N6O3 — CID 134361752

IUPACmethyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(N2CCOCC2)cc2c1ncn2-c1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)nc2ccccc12
InChIInChI=1S/C44H36N6O3/c1-52-43(51)37-25-35(48-21-23-53-24-22-48)26-41-42(37)45-30-49(41)40-27-39(47-38-20-12-11-19-36(38)40)31-28-46-50(29-31)44(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34/h2-20,25-30H,21-24H2,1H3
InChIKeyOSXNEJMXKVIPCM-UHFFFAOYSA-N
MW696.81 g/mol
LogP7.90
Rot. Bonds8

About methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate

methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate (PubChem CID 134361752) has the molecular formula C44H36N6O3 and a molecular weight of 696.81 g/mol. Its IUPAC name is methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate
PubChem CID134361752
Molecular FormulaC44H36N6O3
Molecular Weight696.81 g/mol
Exact Mass696.28
IUPAC Namemethyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(N2CCOCC2)cc2c1ncn2-c1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)nc2ccccc12
InChIInChI=1S/C44H36N6O3/c1-52-43(51)37-25-35(48-21-23-53-24-22-48)26-41-42(37)45-30-49(41)40-27-39(47-38-20-12-11-19-36(38)40)31-28-46-50(29-31)44(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34/h2-20,25-30H,21-24H2,1H3
InChIKeyOSXNEJMXKVIPCM-UHFFFAOYSA-N
XLogP7.90
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyclopropyl-6-morpholin-4-yl-1-quinolin-4-ylbenzimidazole-4-carboxylate
CID 134361744
methyl 1-(8-chloro-3-methylquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 134361831
1-(5-methylquinolin-4-yl)-6-morpholin-4-ylbenzimidazole-4-carboxamide
CID 134362140
methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate
CID 66976872
methyl 1-(5-fluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 134362246
2-methyl-6-morpholin-4-yl-1-[2-(1,3-thiazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxamide
CID 134361886
methyl 6-morpholin-4-ylquinoline-4-carboxylate
CID 102941785
[2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone
CID 177077621
methyl 1-(8-chloroquinolin-4-yl)-6-morpholin-4-yl-2-(1,3-thiazol-5-yl)benzimidazole-4-carboxylate
CID 134361788
4-[2-methyl-3-[2-(1H-pyrazol-4-yl)quinolin-4-yl]-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine;2,2,2-trifluoroacetic acid
CID 134361870
methyl 1-(8-chloroquinolin-3-yl)-2-methyl-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 134364259
aminothiourea;methyl 2-(1-methylpyrazol-4-yl)quinoline-4-carboxylate
CID 90741884

Frequently Asked Questions

What is the IUPAC name of methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate (CID 134361752) is methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate is COC(=O)c1cc(N2CCOCC2)cc2c1ncn2-c1cc(-c2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)nc2ccccc12.
What is the InChIKey of methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate?
The InChIKey is OSXNEJMXKVIPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N6O3/c1-52-43(51)37-25-35(48-21-23-53-24-22-48)26-41-42(37)45-30-49(41)40-27-39(47-38-20-12-11-19-36(38)40)31-28-46-50(29-31)44(32-13-5-2-6-14-32,33-15-7-3-8-16-33)34-17-9-4-10-18-34/h2-20,25-30H,21-24H2,1H3.
What are the key properties of methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate?
methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate has a molecular weight of 696.81 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-morpholin-4-yl-1-[2-(1-tritylpyrazol-4-yl)quinolin-4-yl]benzimidazole-4-carboxylate is sourced from PubChem (CID 134361752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).