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

C27H45NO4 — CID 176781395

IUPAC1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]
SMILESCCOC(CN1CCC2(CC1)Cc1cc(COC(C)C)c(COC(C)C)cc1C2)OCC
InChIInChI=1S/C27H45NO4/c1-7-29-26(30-8-2)17-28-11-9-27(10-12-28)15-22-13-24(18-31-20(3)4)25(14-23(22)16-27)19-32-21(5)6/h13-14,20-21,26H,7-12,15-19H2,1-6H3
InChIKeyGWBPAVCMJVERCX-UHFFFAOYSA-N
MW447.66 g/mol
LogP5.12
Rot. Bonds12

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

1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine] (PubChem CID 176781395) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is 1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine].

Molecular Properties

Compound Name1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]
PubChem CID176781395
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Name1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]
SMILESCCOC(CN1CCC2(CC1)Cc1cc(COC(C)C)c(COC(C)C)cc1C2)OCC
InChIInChI=1S/C27H45NO4/c1-7-29-26(30-8-2)17-28-11-9-27(10-12-28)15-22-13-24(18-31-20(3)4)25(14-23(22)16-27)19-32-21(5)6/h13-14,20-21,26H,7-12,15-19H2,1-6H3
InChIKeyGWBPAVCMJVERCX-UHFFFAOYSA-N
XLogP5.12
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 55.12
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'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]?
The IUPAC name of 1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine] (CID 176781395) is 1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine].
What is the SMILES notation for 1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]?
The canonical SMILES for 1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine] is CCOC(CN1CCC2(CC1)Cc1cc(COC(C)C)c(COC(C)C)cc1C2)OCC.
What is the InChIKey of 1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]?
The InChIKey is GWBPAVCMJVERCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO4/c1-7-29-26(30-8-2)17-28-11-9-27(10-12-28)15-22-13-24(18-31-20(3)4)25(14-23(22)16-27)19-32-21(5)6/h13-14,20-21,26H,7-12,15-19H2,1-6H3.
What are the key properties of 1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]?
1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine] has a molecular weight of 447.66 g/mol, XLogP of 5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,2-diethoxyethyl)-5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine] is sourced from PubChem (CID 176781395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).