methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate

C21H19N3O4 — CID 20587808

IUPACmethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1
InChIInChI=1S/C21H19N3O4/c1-27-18(25)13-6-7-16-17(12-13)23-20(22-16)24-10-8-21(9-11-24)15-5-3-2-4-14(15)19(26)28-21/h2-7,12H,8-11H2,1H3,(H,22,23)
InChIKeyHEZGTATZCDHJOU-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.02
Rot. Bonds2

About methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate

methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate (PubChem CID 20587808) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate
PubChem CID20587808
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1
InChIInChI=1S/C21H19N3O4/c1-27-18(25)13-6-7-16-17(12-13)23-20(22-16)24-10-8-21(9-11-24)15-5-3-2-4-14(15)19(26)28-21/h2-7,12H,8-11H2,1H3,(H,22,23)
InChIKeyHEZGTATZCDHJOU-UHFFFAOYSA-N
XLogP3.02
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate (CID 20587808) is methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2c1.
What is the InChIKey of methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate?
The InChIKey is HEZGTATZCDHJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-27-18(25)13-6-7-16-17(12-13)23-20(22-16)24-10-8-21(9-11-24)15-5-3-2-4-14(15)19(26)28-21/h2-7,12H,8-11H2,1H3,(H,22,23).
What are the key properties of methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate?
methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 20587808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).