tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate

C36H42N4O4 — CID 54165226

IUPACtert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCOc1ccc(C(c2cccnc2)C2CCN(C(=O)OC(C)(C)C)C2=O)c2nc(C(c3ccccc3)C3CCCCC3)[nH]c12
InChIInChI=1S/C36H42N4O4/c1-36(2,3)44-35(42)40-21-19-27(34(40)41)30(25-16-11-20-37-22-25)26-17-18-28(43-4)32-31(26)38-33(39-32)29(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5,7-8,11-13,16-18,20,22,24,27,29-30H,6,9-10,14-15,19,21H2,1-4H3,(H,38,39)
InChIKeyORENSUKLTNOKIM-UHFFFAOYSA-N
MW594.76 g/mol
LogP7.59
Rot. Bonds7

About tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 54165226) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID54165226
Molecular FormulaC36H42N4O4
Molecular Weight594.76 g/mol
Exact Mass594.32
IUPAC Nametert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCOc1ccc(C(c2cccnc2)C2CCN(C(=O)OC(C)(C)C)C2=O)c2nc(C(c3ccccc3)C3CCCCC3)[nH]c12
InChIInChI=1S/C36H42N4O4/c1-36(2,3)44-35(42)40-21-19-27(34(40)41)30(25-16-11-20-37-22-25)26-17-18-28(43-4)32-31(26)38-33(39-32)29(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5,7-8,11-13,16-18,20,22,24,27,29-30H,6,9-10,14-15,19,21H2,1-4H3,(H,38,39)
InChIKeyORENSUKLTNOKIM-UHFFFAOYSA-N
XLogP7.59
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate
CID 54061521
2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazole-4-carboxylic acid;hydrochloride
CID 67638650
tert-butyl 3-(7-methoxy-2-phenyl-1H-benzimidazol-4-yl)-2-oxopyrrolidine-1-carboxylate
CID 54152339
7-methoxy-2-(1-phenylethyl)-1H-benzimidazole-4-carboxylic acid
CID 22663413
tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate
CID 103982627
tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate
CID 178103353
[(2-methylpropan-2-yl)oxycarbonylamino] 3-cyclopentyl-3-pyridin-3-ylpropanoate
CID 175441955
methyl (2S)-2-cyclopentyl-2-pyridin-3-ylacetate
CID 129395618
1-[(2-methoxyphenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3919091
tert-butyl (2R)-2-[(2-methoxy-2-oxo-1-pyridin-3-ylethyl)carbamoyl]azetidine-1-carboxylate
CID 126811309
tert-butyl 1-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 156893130
tert-butyl 4-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]piperidine-1-carboxylate
CID 137216345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate (CID 54165226) is tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate is COc1ccc(C(c2cccnc2)C2CCN(C(=O)OC(C)(C)C)C2=O)c2nc(C(c3ccccc3)C3CCCCC3)[nH]c12.
What is the InChIKey of tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is ORENSUKLTNOKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-36(2,3)44-35(42)40-21-19-27(34(40)41)30(25-16-11-20-37-22-25)26-17-18-28(43-4)32-31(26)38-33(39-32)29(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5,7-8,11-13,16-18,20,22,24,27,29-30H,6,9-10,14-15,19,21H2,1-4H3,(H,38,39).
What are the key properties of tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 594.76 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[cyclohexyl(phenyl)methyl]-7-methoxy-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 54165226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).