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

C29H47NO5 — CID 176781391

IUPAC1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one
SMILESCCOC(CCC(=O)N1CCC2(CC1)Cc1cc(COC(C)C)c(COC(C)C)cc1C2)OCC
InChIInChI=1S/C29H47NO5/c1-7-32-28(33-8-2)10-9-27(31)30-13-11-29(12-14-30)17-23-15-25(19-34-21(3)4)26(16-24(23)18-29)20-35-22(5)6/h15-16,21-22,28H,7-14,17-20H2,1-6H3
InChIKeyYZBRXCICEGAAPF-UHFFFAOYSA-N
MW489.70 g/mol
LogP5.42
Rot. Bonds13

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

1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one (PubChem CID 176781391) has the molecular formula C29H47NO5 and a molecular weight of 489.70 g/mol. Its IUPAC name is 1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one.

Molecular Properties

Compound Name1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one
PubChem CID176781391
Molecular FormulaC29H47NO5
Molecular Weight489.70 g/mol
Exact Mass489.35
IUPAC Name1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one
SMILESCCOC(CCC(=O)N1CCC2(CC1)Cc1cc(COC(C)C)c(COC(C)C)cc1C2)OCC
InChIInChI=1S/C29H47NO5/c1-7-32-28(33-8-2)10-9-27(31)30-13-11-29(12-14-30)17-23-15-25(19-34-21(3)4)26(16-24(23)18-29)20-35-22(5)6/h15-16,21-22,28H,7-14,17-20H2,1-6H3
InChIKeyYZBRXCICEGAAPF-UHFFFAOYSA-N
XLogP5.42
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 55.42
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-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one?
The IUPAC name of 1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one (CID 176781391) is 1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one.
What is the SMILES notation for 1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one?
The canonical SMILES for 1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one is CCOC(CCC(=O)N1CCC2(CC1)Cc1cc(COC(C)C)c(COC(C)C)cc1C2)OCC.
What is the InChIKey of 1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one?
The InChIKey is YZBRXCICEGAAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO5/c1-7-32-28(33-8-2)10-9-27(31)30-13-11-29(12-14-30)17-23-15-25(19-34-21(3)4)26(16-24(23)18-29)20-35-22(5)6/h15-16,21-22,28H,7-14,17-20H2,1-6H3.
What are the key properties of 1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one?
1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one has a molecular weight of 489.70 g/mol, XLogP of 5.42, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,6-bis(propan-2-yloxymethyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4,4-diethoxybutan-1-one is sourced from PubChem (CID 176781391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).