5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C28H25N3O4 — CID 46884683

IUPAC5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)CC1)O2
InChIInChI=1S/C28H25N3O4/c1-34-23-8-5-9-24-25(23)22(32)17-28(35-24)12-14-31(15-13-28)27(33)19-10-11-20-21(16-19)30-26(29-20)18-6-3-2-4-7-18/h2-11,16H,12-15,17H2,1H3,(H,29,30)
InChIKeyNJMOIBQTBYWGGX-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.88
Rot. Bonds3

About 5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 46884683) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID46884683
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)CC1)O2
InChIInChI=1S/C28H25N3O4/c1-34-23-8-5-9-24-25(23)22(32)17-28(35-24)12-14-31(15-13-28)27(33)19-10-11-20-21(16-19)30-26(29-20)18-6-3-2-4-7-18/h2-11,16H,12-15,17H2,1H3,(H,29,30)
InChIKeyNJMOIBQTBYWGGX-UHFFFAOYSA-N
XLogP4.88
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 46884683) is 5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is COc1cccc2c1C(=O)CC1(CCN(C(=O)c3ccc4nc(-c5ccccc5)[nH]c4c3)CC1)O2.
What is the InChIKey of 5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is NJMOIBQTBYWGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-34-23-8-5-9-24-25(23)22(32)17-28(35-24)12-14-31(15-13-28)27(33)19-10-11-20-21(16-19)30-26(29-20)18-6-3-2-4-7-18/h2-11,16H,12-15,17H2,1H3,(H,29,30).
What are the key properties of 5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 467.53 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 46884683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).