[1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol

C₂₄H₃₂ClN₃O₃ — CID 155921769

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

[1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol (PubChem CID 155921769) has the molecular formula C₂₄H₃₂ClN₃O₃ and a molecular weight of 445.99 g/mol. Its IUPAC name is [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol
• PubChem CID: 155921769
• Molecular Formula: C₂₄H₃₂ClN₃O₃
• Molecular Weight: 445.99 g/mol
• Exact Mass: 445.21
• IUPAC Name: [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol
• SMILES: CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(CCn4cnc(CO)c4)CC3)CC21
• InChI: InChI=1S/C24H32ClN3O3/c1-23(2)20-12-24(15-30-22(20)19-11-17(25)3-4-21(19)31-23)5-7-27(8-6-24)9-10-28-13-18(14-29)26-16-28/h3-4,11,13,16,20,22,29H,5-10,12,14-15H2,1-2H3
• InChIKey: HBQRWMSHHNHCSV-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.99
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol?

The IUPAC name of [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol (CID 155921769) is [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol.

What is the SMILES notation for [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol?

The canonical SMILES for [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol is CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(CCn4cnc(CO)c4)CC3)CC21.

What is the InChIKey of [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol?

The InChIKey is HBQRWMSHHNHCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O3/c1-23(2)20-12-24(15-30-22(20)19-11-17(25)3-4-21(19)31-23)5-7-27(8-6-24)9-10-28-13-18(14-29)26-16-28/h3-4,11,13,16,20,22,29H,5-10,12,14-15H2,1-2H3.

What are the key properties of [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol?

[1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol has a molecular weight of 445.99 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]imidazol-4-yl]methanol is sourced from PubChem (CID 155921769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155921769 — identifiers, structure, computed properties (public domain)

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