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

C31H34N4O6 — CID 54061521

IUPACtert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCOc1ccccc1OCc1nc2c(C(c3cccnc3)C3CCN(C(=O)OC(C)(C)C)C3=O)ccc(OC)c2[nH]1
InChIInChI=1S/C31H34N4O6/c1-31(2,3)41-30(37)35-16-14-21(29(35)36)26(19-9-8-15-32-17-19)20-12-13-24(39-5)28-27(20)33-25(34-28)18-40-23-11-7-6-10-22(23)38-4/h6-13,15,17,21,26H,14,16,18H2,1-5H3,(H,33,34)
InChIKeyMABKWDRPEZRKHL-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.47
Rot. Bonds8

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

tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 54061521) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID54061521
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Nametert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCOc1ccccc1OCc1nc2c(C(c3cccnc3)C3CCN(C(=O)OC(C)(C)C)C3=O)ccc(OC)c2[nH]1
InChIInChI=1S/C31H34N4O6/c1-31(2,3)41-30(37)35-16-14-21(29(35)36)26(19-9-8-15-32-17-19)20-12-13-24(39-5)28-27(20)33-25(34-28)18-40-23-11-7-6-10-22(23)38-4/h6-13,15,17,21,26H,14,16,18H2,1-5H3,(H,33,34)
InChIKeyMABKWDRPEZRKHL-UHFFFAOYSA-N
XLogP5.47
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate (CID 54061521) is tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate is COc1ccccc1OCc1nc2c(C(c3cccnc3)C3CCN(C(=O)OC(C)(C)C)C3=O)ccc(OC)c2[nH]1.
What is the InChIKey of tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is MABKWDRPEZRKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-31(2,3)41-30(37)35-16-14-21(29(35)36)26(19-9-8-15-32-17-19)20-12-13-24(39-5)28-27(20)33-25(34-28)18-40-23-11-7-6-10-22(23)38-4/h6-13,15,17,21,26H,14,16,18H2,1-5H3,(H,33,34).
What are the key properties of tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 558.64 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-methoxy-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazol-4-yl]-pyridin-3-ylmethyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 54061521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).