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

C23H30ClN3O2 — CID 149052264

IUPAC8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCC1(C)Oc2cc(Cl)ccc2C2OCC3(CCN(CCn4ccnc4)CC3)CC21
InChIInChI=1S/C23H30ClN3O2/c1-22(2)19-14-23(5-8-26(9-6-23)11-12-27-10-7-25-16-27)15-28-21(19)18-4-3-17(24)13-20(18)29-22/h3-4,7,10,13,16,19,21H,5-6,8-9,11-12,14-15H2,1-2H3
InChIKeyQKAZUVQTHFXMLS-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.57
Rot. Bonds3

About 8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 149052264) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID149052264
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCC1(C)Oc2cc(Cl)ccc2C2OCC3(CCN(CCn4ccnc4)CC3)CC21
InChIInChI=1S/C23H30ClN3O2/c1-22(2)19-14-23(5-8-26(9-6-23)11-12-27-10-7-25-16-27)15-28-21(19)18-4-3-17(24)13-20(18)29-22/h3-4,7,10,13,16,19,21H,5-6,8-9,11-12,14-15H2,1-2H3
InChIKeyQKAZUVQTHFXMLS-UHFFFAOYSA-N
XLogP4.57
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of 8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 149052264) is 8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for 8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for 8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is CC1(C)Oc2cc(Cl)ccc2C2OCC3(CCN(CCn4ccnc4)CC3)CC21.
What is the InChIKey of 8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is QKAZUVQTHFXMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-22(2)19-14-23(5-8-26(9-6-23)11-12-27-10-7-25-16-27)15-28-21(19)18-4-3-17(24)13-20(18)29-22/h3-4,7,10,13,16,19,21H,5-6,8-9,11-12,14-15H2,1-2H3.
What are the key properties of 8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 415.97 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 149052264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).