3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol

C22H35NO2 — CID 3056354

IUPAC3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol
SMILESCCCCCN1CCC2(CC1)c1cc(O)ccc1C(C)(C)OC2CC
InChIInChI=1S/C22H35NO2/c1-5-7-8-13-23-14-11-22(12-15-23)19-16-17(24)9-10-18(19)21(3,4)25-20(22)6-2/h9-10,16,20,24H,5-8,11-15H2,1-4H3
InChIKeyWCCBATQOQNFYQV-UHFFFAOYSA-N
MW345.53 g/mol
LogP4.96
Rot. Bonds5

About 3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol

3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol (PubChem CID 3056354) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol.

Molecular Properties

Compound Name3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol
PubChem CID3056354
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol
SMILESCCCCCN1CCC2(CC1)c1cc(O)ccc1C(C)(C)OC2CC
InChIInChI=1S/C22H35NO2/c1-5-7-8-13-23-14-11-22(12-15-23)19-16-17(24)9-10-18(19)21(3,4)25-20(22)6-2/h9-10,16,20,24H,5-8,11-15H2,1-4H3
InChIKeyWCCBATQOQNFYQV-UHFFFAOYSA-N
XLogP4.96
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol?
The IUPAC name of 3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol (CID 3056354) is 3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol.
What is the SMILES notation for 3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol?
The canonical SMILES for 3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol is CCCCCN1CCC2(CC1)c1cc(O)ccc1C(C)(C)OC2CC.
What is the InChIKey of 3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol?
The InChIKey is WCCBATQOQNFYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-5-7-8-13-23-14-11-22(12-15-23)19-16-17(24)9-10-18(19)21(3,4)25-20(22)6-2/h9-10,16,20,24H,5-8,11-15H2,1-4H3.
What are the key properties of 3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol?
3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol has a molecular weight of 345.53 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-dimethyl-1'-pentylspiro[3H-isochromene-4,4'-piperidine]-6-ol is sourced from PubChem (CID 3056354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).