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

C₂₄H₃₀ClN₃O₄ — CID 155921745

About 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)imidazol-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)imidazol-1-yl]ethanone (PubChem CID 155921745) has the molecular formula C₂₄H₃₀ClN₃O₄ and a molecular weight of 459.97 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)imidazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)imidazol-1-yl]ethanone
• PubChem CID: 155921745
• Molecular Formula: C₂₄H₃₀ClN₃O₄
• Molecular Weight: 459.97 g/mol
• Exact Mass: 459.19
• IUPAC Name: 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)imidazol-1-yl]ethanone
• SMILES: CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4cnc(CO)c4)CC3)CC21
• InChI: InChI=1S/C24H30ClN3O4/c1-23(2)19-10-24(14-31-22(19)18-9-16(25)3-4-20(18)32-23)5-7-28(8-6-24)21(30)12-27-11-17(13-29)26-15-27/h3-4,9,11,15,19,22,29H,5-8,10,12-14H2,1-2H3
• InChIKey: COYGMCVVYWYSNY-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.97
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)imidazol-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)imidazol-1-yl]ethanone (CID 155921745) is 1-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-[4-(hydroxymethyl)imidazol-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)imidazol-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)imidazol-1-yl]ethanone is CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4cnc(CO)c4)CC3)CC21.

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)imidazol-1-yl]ethanone?

The InChIKey is COYGMCVVYWYSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-23(2)19-10-24(14-31-22(19)18-9-16(25)3-4-20(18)32-23)5-7-28(8-6-24)21(30)12-27-11-17(13-29)26-15-27/h3-4,9,11,15,19,22,29H,5-8,10,12-14H2,1-2H3.

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)imidazol-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)imidazol-1-yl]ethanone has a molecular weight of 459.97 g/mol, XLogP of 3.59, 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)imidazol-1-yl]ethanone is sourced from PubChem (CID 155921745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155921745 — identifiers, structure, computed properties (public domain)

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