tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate

C26H32N2O5 — CID 21054708

IUPACtert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
SMILESCOc1ccc(CN2C(=O)c3cc(OC)ccc3C23CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C26H32N2O5/c1-25(2,3)33-24(30)27-14-12-26(13-15-27)22-11-10-20(32-5)16-21(22)23(29)28(26)17-18-6-8-19(31-4)9-7-18/h6-11,16H,12-15,17H2,1-5H3
InChIKeyCBHGFHXVBLKONK-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate

tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate (PubChem CID 21054708) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
PubChem CID21054708
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nametert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
SMILESCOc1ccc(CN2C(=O)c3cc(OC)ccc3C23CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C26H32N2O5/c1-25(2,3)33-24(30)27-14-12-26(13-15-27)22-11-10-20(32-5)16-21(22)23(29)28(26)17-18-6-8-19(31-4)9-7-18/h6-11,16H,12-15,17H2,1-5H3
InChIKeyCBHGFHXVBLKONK-UHFFFAOYSA-N
XLogP4.59
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane
CID 142847057
tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate
CID 155573898
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1,2,8-triazaspiro[4.5]decane-8-carboxylate
CID 91269871
tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane
CID 87213702
tert-butyl 12-[(4-methoxyphenyl)methyl]-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118567365
tert-butyl 6-methoxy-4-oxospiro[3H-thiochromene-2,4'-piperidine]-1'-carboxylate
CID 59312165
tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 130202713
tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate
CID 58295806
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 171080628
tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 166066252
tert-butyl 6-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate;6-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione;dichloromethane
CID 159585166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate (CID 21054708) is tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate is COc1ccc(CN2C(=O)c3cc(OC)ccc3C23CCN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate?
The InChIKey is CBHGFHXVBLKONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-25(2,3)33-24(30)27-14-12-26(13-15-27)22-11-10-20(32-5)16-21(22)23(29)28(26)17-18-6-8-19(31-4)9-7-18/h6-11,16H,12-15,17H2,1-5H3.
What are the key properties of tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate?
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 21054708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).