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

C29H30N4O3 — CID 23551558

IUPACmethyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1
InChIInChI=1S/C29H30N4O3/c1-20(2)16-17-31-24-9-5-4-8-23(24)30-27(31)19-33-26-11-7-6-10-25(26)32(29(33)35)18-21-12-14-22(15-13-21)28(34)36-3/h4-15,20H,16-19H2,1-3H3
InChIKeyOGTVKEQNEFRRNO-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.08
Rot. Bonds8

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

methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate (PubChem CID 23551558) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
PubChem CID23551558
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Namemethyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1
InChIInChI=1S/C29H30N4O3/c1-20(2)16-17-31-24-9-5-4-8-23(24)30-27(31)19-33-26-11-7-6-10-25(26)32(29(33)35)18-21-12-14-22(15-13-21)28(34)36-3/h4-15,20H,16-19H2,1-3H3
InChIKeyOGTVKEQNEFRRNO-UHFFFAOYSA-N
XLogP5.08
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate
CID 59032628
sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551439
methyl 4-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
CID 23517178
6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 15956454
methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 23517177
methyl 4-[[2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]methyl]benzoate
CID 59172140
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide
CID 23551468
1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxamide
CID 20814021
1-benzyl-4-methyl-5-[(Z)-2-(methylamino)ethenyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]imidazol-2-one
CID 142101813
methyl 3-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
CID 10204393
N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide
CID 11396573
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 74062106

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate (CID 23551558) is methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
The InChIKey is OGTVKEQNEFRRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-20(2)16-17-31-24-9-5-4-8-23(24)30-27(31)19-33-26-11-7-6-10-25(26)32(29(33)35)18-21-12-14-22(15-13-21)28(34)36-3/h4-15,20H,16-19H2,1-3H3.
What are the key properties of methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate?
methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate has a molecular weight of 482.58 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 23551558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).