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

C25H34ClN3O2 — CID 155921753

IUPAC9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCCc1nc(CN2CCC3(CC2)COC2c4cc(Cl)ccc4OC(C)(C)C2C3)c(C)[nH]1
InChIInChI=1S/C25H34ClN3O2/c1-5-22-27-16(2)20(28-22)14-29-10-8-25(9-11-29)13-19-23(30-15-25)18-12-17(26)6-7-21(18)31-24(19,3)4/h6-7,12,19,23H,5,8-11,13-15H2,1-4H3,(H,27,28)
InChIKeyMELYYMZGXAYQPV-UHFFFAOYSA-N
MW444.02 g/mol
LogP5.46
Rot. Bonds3

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

9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 155921753) has the molecular formula C25H34ClN3O2 and a molecular weight of 444.02 g/mol. Its IUPAC name is 9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID155921753
Molecular FormulaC25H34ClN3O2
Molecular Weight444.02 g/mol
Exact Mass443.23
IUPAC Name9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCCc1nc(CN2CCC3(CC2)COC2c4cc(Cl)ccc4OC(C)(C)C2C3)c(C)[nH]1
InChIInChI=1S/C25H34ClN3O2/c1-5-22-27-16(2)20(28-22)14-29-10-8-25(9-11-29)13-19-23(30-15-25)18-12-17(26)6-7-21(18)31-24(19,3)4/h6-7,12,19,23H,5,8-11,13-15H2,1-4H3,(H,27,28)
InChIKeyMELYYMZGXAYQPV-UHFFFAOYSA-N
XLogP5.46
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.02
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

US10807993, Example 21
CID 155921750
US10807993, Example 18
CID 139526073
US10807993, Example 64a
CID 139526273
US10807993, Example 24
CID 155921751
US10807993, Example 27
CID 155921752
US10807993, Example 32
CID 155921757
US10807993, Example 46
CID 155921765
US10807993, Example 56
CID 155921770
US10807993, Example 29
CID 155921754
US10807993, Example 30
CID 155921755
US10807993, Example 33
CID 155921758
US10807993, Example 34
CID 155921759

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of 9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 155921753) is 9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for 9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for 9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is CCc1nc(CN2CCC3(CC2)COC2c4cc(Cl)ccc4OC(C)(C)C2C3)c(C)[nH]1.
What is the InChIKey of 9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is MELYYMZGXAYQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O2/c1-5-22-27-16(2)20(28-22)14-29-10-8-25(9-11-29)13-19-23(30-15-25)18-12-17(26)6-7-21(18)31-24(19,3)4/h6-7,12,19,23H,5,8-11,13-15H2,1-4H3,(H,27,28).
What are the key properties of 9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 444.02 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 155921753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).