methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

C26H31N5O4 — CID 71521688

IUPACmethyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)CC1
InChIInChI=1S/C26H31N5O4/c1-35-26(34)28-15-12-19(13-16-28)31-23-11-5-4-10-22(23)30(25(31)33)18-24-27-20-8-2-3-9-21(20)29(24)14-6-7-17-32/h2-5,8-11,19,32H,6-7,12-18H2,1H3
InChIKeyANCBGMBBRBZAJC-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.38
Rot. Bonds7

About methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate

methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 71521688) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID71521688
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Namemethyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)CC1
InChIInChI=1S/C26H31N5O4/c1-35-26(34)28-15-12-19(13-16-28)31-23-11-5-4-10-22(23)30(25(31)33)18-24-27-20-8-2-3-9-21(20)29(24)14-6-7-17-32/h2-5,8-11,19,32H,6-7,12-18H2,1H3
InChIKeyANCBGMBBRBZAJC-UHFFFAOYSA-N
XLogP3.38
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate (CID 71521688) is methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2c(=O)n(Cc3nc4ccccc4n3CCCCO)c3ccccc32)CC1.
What is the InChIKey of methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ANCBGMBBRBZAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-35-26(34)28-15-12-19(13-16-28)31-23-11-5-4-10-22(23)30(25(31)33)18-24-27-20-8-2-3-9-21(20)29(24)14-6-7-17-32/h2-5,8-11,19,32H,6-7,12-18H2,1H3.
What are the key properties of methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate?
methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71521688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).