1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile

C₂₄H₂₇ClN₄O₃ — CID 155921744

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

1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile (PubChem CID 155921744) has the molecular formula C₂₄H₂₇ClN₄O₃ and a molecular weight of 454.96 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)-2-oxoethyl]imidazole-2-carbonitrile.

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)-2-oxoethyl]imidazole-2-carbonitrile
• PubChem CID: 155921744
• Molecular Formula: C₂₄H₂₇ClN₄O₃
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.18
• IUPAC Name: 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile
• SMILES: CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4ccnc4C#N)CC3)CC21
• InChI: InChI=1S/C24H27ClN4O3/c1-23(2)18-12-24(15-31-22(18)17-11-16(25)3-4-19(17)32-23)5-8-28(9-6-24)21(30)14-29-10-7-27-20(29)13-26/h3-4,7,10-11,18,22H,5-6,8-9,12,14-15H2,1-2H3
• InChIKey: NMWCHAFEPJVKGV-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 80.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
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)-2-oxoethyl]imidazole-2-carbonitrile?

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)-2-oxoethyl]imidazole-2-carbonitrile (CID 155921744) is 1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile.

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)-2-oxoethyl]imidazole-2-carbonitrile?

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)-2-oxoethyl]imidazole-2-carbonitrile is CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(C(=O)Cn4ccnc4C#N)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)-2-oxoethyl]imidazole-2-carbonitrile?

The InChIKey is NMWCHAFEPJVKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-23(2)18-12-24(15-31-22(18)17-11-16(25)3-4-19(17)32-23)5-8-28(9-6-24)21(30)14-29-10-7-27-20(29)13-26/h3-4,7,10-11,18,22H,5-6,8-9,12,14-15H2,1-2H3.

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)-2-oxoethyl]imidazole-2-carbonitrile?

1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)-2-oxoethyl]imidazole-2-carbonitrile has a molecular weight of 454.96 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 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)-2-oxoethyl]imidazole-2-carbonitrile is sourced from PubChem (CID 155921744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155921744 — identifiers, structure, computed properties (public domain)

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