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

C22H28ClN3O2 — CID 155921760

IUPAC9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(Cc4ncc[nH]4)CC3)CC21
InChIInChI=1S/C22H28ClN3O2/c1-21(2)17-12-22(5-9-26(10-6-22)13-19-24-7-8-25-19)14-27-20(17)16-11-15(23)3-4-18(16)28-21/h3-4,7-8,11,17,20H,5-6,9-10,12-14H2,1-2H3,(H,24,25)
InChIKeyWKTJEJIWQKDDEA-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.59
Rot. Bonds2

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

9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 155921760) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID155921760
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(Cc4ncc[nH]4)CC3)CC21
InChIInChI=1S/C22H28ClN3O2/c1-21(2)17-12-22(5-9-26(10-6-22)13-19-24-7-8-25-19)14-27-20(17)16-11-15(23)3-4-18(16)28-21/h3-4,7-8,11,17,20H,5-6,9-10,12-14H2,1-2H3,(H,24,25)
InChIKeyWKTJEJIWQKDDEA-UHFFFAOYSA-N
XLogP4.59
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of 9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 155921760) is 9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for 9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for 9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is CC1(C)Oc2ccc(Cl)cc2C2OCC3(CCN(Cc4ncc[nH]4)CC3)CC21.
What is the InChIKey of 9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is WKTJEJIWQKDDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-21(2)17-12-22(5-9-26(10-6-22)13-19-24-7-8-25-19)14-27-20(17)16-11-15(23)3-4-18(16)28-21/h3-4,7-8,11,17,20H,5-6,9-10,12-14H2,1-2H3,(H,24,25).
What are the key properties of 9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 401.94 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1'-(1H-imidazol-2-ylmethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 155921760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).