1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone

C25H32ClN3O4 — CID 155921746

IUPAC1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone
SMILESCc1c(CO)ncn1CC(=O)N1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2
InChIInChI=1S/C25H32ClN3O4/c1-16-20(13-30)27-15-29(16)12-22(31)28-8-6-25(7-9-28)11-19-23(32-14-25)18-10-17(26)4-5-21(18)33-24(19,2)3/h4-5,10,15,19,23,30H,6-9,11-14H2,1-3H3
InChIKeyQDHNURVLPHHWDR-UHFFFAOYSA-N
MW474.00 g/mol
LogP3.89
Rot. Bonds3

About 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone

1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone (PubChem CID 155921746) has the molecular formula C25H32ClN3O4 and a molecular weight of 474.00 g/mol. Its IUPAC name is 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone
PubChem CID155921746
Molecular FormulaC25H32ClN3O4
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Name1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone
SMILESCc1c(CO)ncn1CC(=O)N1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2
InChIInChI=1S/C25H32ClN3O4/c1-16-20(13-30)27-15-29(16)12-22(31)28-8-6-25(7-9-28)11-19-23(32-14-25)18-10-17(26)4-5-21(18)33-24(19,2)3/h4-5,10,15,19,23,30H,6-9,11-14H2,1-3H3
InChIKeyQDHNURVLPHHWDR-UHFFFAOYSA-N
XLogP3.89
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone?
The IUPAC name of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone (CID 155921746) is 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone.
What is the SMILES notation for 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone?
The canonical SMILES for 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone is Cc1c(CO)ncn1CC(=O)N1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2.
What is the InChIKey of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone?
The InChIKey is QDHNURVLPHHWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O4/c1-16-20(13-30)27-15-29(16)12-22(31)28-8-6-25(7-9-28)11-19-23(32-14-25)18-10-17(26)4-5-21(18)33-24(19,2)3/h4-5,10,15,19,23,30H,6-9,11-14H2,1-3H3.
What are the key properties of 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone?
1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone has a molecular weight of 474.00 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)-5-methylimidazol-1-yl]ethanone is sourced from PubChem (CID 155921746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).