methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate

C28H29N5O3 — CID 15956499

IUPACmethyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCN(C)C)c3ccccc32)cc1
InChIInChI=1S/C28H29N5O3/c1-30(2)16-17-31-23-9-5-4-8-22(23)29-26(31)19-33-25-11-7-6-10-24(25)32(28(33)35)18-20-12-14-21(15-13-20)27(34)36-3/h4-15H,16-19H2,1-3H3
InChIKeyQRVULZQESGCSSM-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.60
Rot. Bonds8

About methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate

methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate (PubChem CID 15956499) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
PubChem CID15956499
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Namemethyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCN(C)C)c3ccccc32)cc1
InChIInChI=1S/C28H29N5O3/c1-30(2)16-17-31-23-9-5-4-8-22(23)29-26(31)19-33-25-11-7-6-10-24(25)32(28(33)35)18-20-12-14-21(15-13-20)27(34)36-3/h4-15H,16-19H2,1-3H3
InChIKeyQRVULZQESGCSSM-UHFFFAOYSA-N
XLogP3.60
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate (CID 15956499) is methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCN(C)C)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The InChIKey is QRVULZQESGCSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-30(2)16-17-31-23-9-5-4-8-22(23)29-26(31)19-33-25-11-7-6-10-24(25)32(28(33)35)18-20-12-14-21(15-13-20)27(34)36-3/h4-15H,16-19H2,1-3H3.
What are the key properties of methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate has a molecular weight of 483.57 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 15956499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).