1-(9-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 155921739

IUPAC1-(9-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)COC1c3cc(Br)ccc3OC(C)(C)C1C2
InChIInChI=1S/C24H30BrN3O3/c1-16-26-8-11-28(16)14-21(29)27-9-6-24(7-10-27)13-19-22(30-15-24)18-12-17(25)4-5-20(18)31-23(19,2)3/h4-5,8,11-12,19,22H,6-7,9-10,13-15H2,1-3H3
InChIKeyBOOPZHDVXOPMSH-UHFFFAOYSA-N
MW488.43 g/mol
LogP4.51
Rot. Bonds2

About 1-(9-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-(9-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 155921739) has the molecular formula C24H30BrN3O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is 1-(9-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-(9-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 CID155921739
Molecular FormulaC24H30BrN3O3
Molecular Weight488.43 g/mol
Exact Mass487.15
IUPAC Name1-(9-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)COC1c3cc(Br)ccc3OC(C)(C)C1C2
InChIInChI=1S/C24H30BrN3O3/c1-16-26-8-11-28(16)14-21(29)27-9-6-24(7-10-27)13-19-22(30-15-24)18-12-17(25)4-5-20(18)31-23(19,2)3/h4-5,8,11-12,19,22H,6-7,9-10,13-15H2,1-3H3
InChIKeyBOOPZHDVXOPMSH-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

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Frequently Asked Questions

What is the IUPAC name of 1-(9-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-(9-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 155921739) is 1-(9-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-(9-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-(9-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)COC1c3cc(Br)ccc3OC(C)(C)C1C2.
What is the InChIKey of 1-(9-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 BOOPZHDVXOPMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O3/c1-16-26-8-11-28(16)14-21(29)27-9-6-24(7-10-27)13-19-22(30-15-24)18-12-17(25)4-5-20(18)31-23(19,2)3/h4-5,8,11-12,19,22H,6-7,9-10,13-15H2,1-3H3.
What are the key properties of 1-(9-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-(9-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-(9-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 155921739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).