1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

C21H21N3O2 — CID 20587799

IUPAC1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCc1cc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2cc1C
InChIInChI=1S/C21H21N3O2/c1-13-11-17-18(12-14(13)2)23-20(22-17)24-9-7-21(8-10-24)16-6-4-3-5-15(16)19(25)26-21/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)
InChIKeyRDJJUXMRGNTCEE-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.85
Rot. Bonds1

About 1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 20587799) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID20587799
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCc1cc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2cc1C
InChIInChI=1S/C21H21N3O2/c1-13-11-17-18(12-14(13)2)23-20(22-17)24-9-7-21(8-10-24)16-6-4-3-5-15(16)19(25)26-21/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)
InChIKeyRDJJUXMRGNTCEE-UHFFFAOYSA-N
XLogP3.85
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Brd4770
CID 72193870
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
1H-naphtho[2,3-d]imidazol-2-ylmethyl 4-aminobenzoate
CID 768528
4-Amino-benzoic acid 3-(1H-naphtho[2,3-d]imidazol-2-yl)-propyl ester
CID 3147224
US11028054, Example 46
CID 146525317
1'-(5-cyano-1H-benzimidazol-2-yl)-spiro[isobenzofuran-1,4'-piperidin)-3-one
CID 9924211
trans-4-[5-(4-Fluoro-phenyl)-1H-benzoimidazol-2-yl]-spiro[cyclohexane-1,1''-isobenzofuran]-3''-one
CID 9979057
4-(5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazol-2-yl)benzoic acid
CID 10089114
1'-(5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 10110741
methyl 2-(3-oxo-3H-spiro[isobenzofuran-1,4''-piperidine]-1''-yl)-1H-benzo[d]imidazole-5-carboxylate
CID 20587808
trans-2-(3''-Oxo-3''H-spiro[cyclohex-1,1''-isobenzofuran]-4-yl)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 21956072
1''-(5,6-difluoro-1H-benzo[d]imidazol-2-yl)-3H-spiro[isobenzofuran-1,4''-piperidin]-3-one
CID 22325320

Frequently Asked Questions

What is the IUPAC name of 1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 20587799) is 1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is Cc1cc2nc(N3CCC4(CC3)OC(=O)c3ccccc34)[nH]c2cc1C.
What is the InChIKey of 1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is RDJJUXMRGNTCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-11-17-18(12-14(13)2)23-20(22-17)24-9-7-21(8-10-24)16-6-4-3-5-15(16)19(25)26-21/h3-6,11-12H,7-10H2,1-2H3,(H,22,23).
What are the key properties of 1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 347.42 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 20587799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).