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

C25H34ClN3O3 — CID 155921770

IUPAC[1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]-5-methylimidazol-4-yl]methanol
SMILESCc1c(CO)ncn1CCN1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2
InChIInChI=1S/C25H34ClN3O3/c1-17-21(14-30)27-16-29(17)11-10-28-8-6-25(7-9-28)13-20-23(31-15-25)19-12-18(26)4-5-22(19)32-24(20,2)3/h4-5,12,16,20,23,30H,6-11,13-15H2,1-3H3
InChIKeyDQMPHHFCRCHGDH-UHFFFAOYSA-N
MW460.02 g/mol
LogP4.37
Rot. Bonds4

About [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]-5-methylimidazol-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]-5-methylimidazol-4-yl]methanol (PubChem CID 155921770) has the molecular formula C25H34ClN3O3 and a molecular weight of 460.02 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]-5-methylimidazol-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]-5-methylimidazol-4-yl]methanol
PubChem CID155921770
Molecular FormulaC25H34ClN3O3
Molecular Weight460.02 g/mol
Exact Mass459.23
IUPAC Name[1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]-5-methylimidazol-4-yl]methanol
SMILESCc1c(CO)ncn1CCN1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2
InChIInChI=1S/C25H34ClN3O3/c1-17-21(14-30)27-16-29(17)11-10-28-8-6-25(7-9-28)13-20-23(31-15-25)19-12-18(26)4-5-22(19)32-24(20,2)3/h4-5,12,16,20,23,30H,6-11,13-15H2,1-3H3
InChIKeyDQMPHHFCRCHGDH-UHFFFAOYSA-N
XLogP4.37
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

US10807993, Example 16
CID 155921748
US10807993, Example 17
CID 155921749
US10807993, Example 18
CID 139526073
US10807993, Example 14
CID 155921746
US10807993, Example 24
CID 155921751
US10807993, Example 27
CID 155921752
US10807993, Example 28
CID 155921753
US10807993, Example 32
CID 155921757
US10807993, Example 36
CID 155921761
US10807993, Example 46
CID 155921765
US10807993, Example 53
CID 155921767
US10807993, Example 59
CID 155921773

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]-5-methylimidazol-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]-5-methylimidazol-4-yl]methanol (CID 155921770) is [1-[2-(9-chloro-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl)ethyl]-5-methylimidazol-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]-5-methylimidazol-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]-5-methylimidazol-4-yl]methanol is Cc1c(CO)ncn1CCN1CCC2(CC1)COC1c3cc(Cl)ccc3OC(C)(C)C1C2.
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]-5-methylimidazol-4-yl]methanol?
The InChIKey is DQMPHHFCRCHGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O3/c1-17-21(14-30)27-16-29(17)11-10-28-8-6-25(7-9-28)13-20-23(31-15-25)19-12-18(26)4-5-22(19)32-24(20,2)3/h4-5,12,16,20,23,30H,6-11,13-15H2,1-3H3.
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]-5-methylimidazol-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]-5-methylimidazol-4-yl]methanol has a molecular weight of 460.02 g/mol, XLogP of 4.37, 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]-5-methylimidazol-4-yl]methanol is sourced from PubChem (CID 155921770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).