1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone

C24H30BrN3O3 — CID 155921741

IUPAC1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1CC(=O)N1CCC2(CC1)COC1c3cccc(Br)c3OC(C)(C)C1C2
InChIInChI=1S/C24H30BrN3O3/c1-16-26-9-12-28(16)14-20(29)27-10-7-24(8-11-27)13-18-21(30-15-24)17-5-4-6-19(25)22(17)31-23(18,2)3/h4-6,9,12,18,21H,7-8,10-11,13-15H2,1-3H3
InChIKeyFCEVUZXMQGQUOH-UHFFFAOYSA-N
MW488.43 g/mol
LogP4.51
Rot. Bonds2

About 1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone

1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone (PubChem CID 155921741) has the molecular formula C24H30BrN3O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is 1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone
PubChem CID155921741
Molecular FormulaC24H30BrN3O3
Molecular Weight488.43 g/mol
Exact Mass487.15
IUPAC Name1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone
SMILESCc1nccn1CC(=O)N1CCC2(CC1)COC1c3cccc(Br)c3OC(C)(C)C1C2
InChIInChI=1S/C24H30BrN3O3/c1-16-26-9-12-28(16)14-20(29)27-10-7-24(8-11-27)13-18-21(30-15-24)17-5-4-6-19(25)22(17)31-23(18,2)3/h4-6,9,12,18,21H,7-8,10-11,13-15H2,1-3H3
InChIKeyFCEVUZXMQGQUOH-UHFFFAOYSA-N
XLogP4.51
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone?
The IUPAC name of 1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone (CID 155921741) is 1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone?
The canonical SMILES for 1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone is Cc1nccn1CC(=O)N1CCC2(CC1)COC1c3cccc(Br)c3OC(C)(C)C1C2.
What is the InChIKey of 1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone?
The InChIKey is FCEVUZXMQGQUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O3/c1-16-26-9-12-28(16)14-20(29)27-10-7-24(8-11-27)13-18-21(30-15-24)17-5-4-6-19(25)22(17)31-23(18,2)3/h4-6,9,12,18,21H,7-8,10-11,13-15H2,1-3H3.
What are the key properties of 1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone?
1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone has a molecular weight of 488.43 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-(2-methylimidazol-1-yl)ethanone is sourced from PubChem (CID 155921741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).