1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]

C28H47NO4 — CID 176781401

IUPAC1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]
SMILESCCOC(CCN1CCC2(CC1)Cc1cc(COC(C)C)c(COC(C)C)cc1C2)OCC
InChIInChI=1S/C28H47NO4/c1-7-30-27(31-8-2)9-12-29-13-10-28(11-14-29)17-23-15-25(19-32-21(3)4)26(16-24(23)18-28)20-33-22(5)6/h15-16,21-22,27H,7-14,17-20H2,1-6H3
InChIKeyRWIFCRLOPZIYCJ-UHFFFAOYSA-N
MW461.69 g/mol
LogP5.51
Rot. Bonds13

About 1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]

1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine] (PubChem CID 176781401) has the molecular formula C28H47NO4 and a molecular weight of 461.69 g/mol. Its IUPAC name is 1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine].

Molecular Properties

Compound Name1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]
PubChem CID176781401
Molecular FormulaC28H47NO4
Molecular Weight461.69 g/mol
Exact Mass461.35
IUPAC Name1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]
SMILESCCOC(CCN1CCC2(CC1)Cc1cc(COC(C)C)c(COC(C)C)cc1C2)OCC
InChIInChI=1S/C28H47NO4/c1-7-30-27(31-8-2)9-12-29-13-10-28(11-14-29)17-23-15-25(19-32-21(3)4)26(16-24(23)18-28)20-33-22(5)6/h15-16,21-22,27H,7-14,17-20H2,1-6H3
InChIKeyRWIFCRLOPZIYCJ-UHFFFAOYSA-N
XLogP5.51
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]?
The IUPAC name of 1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine] (CID 176781401) is 1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine].
What is the SMILES notation for 1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]?
The canonical SMILES for 1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine] is CCOC(CCN1CCC2(CC1)Cc1cc(COC(C)C)c(COC(C)C)cc1C2)OCC.
What is the InChIKey of 1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]?
The InChIKey is RWIFCRLOPZIYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO4/c1-7-30-27(31-8-2)9-12-29-13-10-28(11-14-29)17-23-15-25(19-32-21(3)4)26(16-24(23)18-28)20-33-22(5)6/h15-16,21-22,27H,7-14,17-20H2,1-6H3.
What are the key properties of 1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]?
1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine] has a molecular weight of 461.69 g/mol, XLogP of 5.51, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,3-diethoxypropyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine] is sourced from PubChem (CID 176781401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).