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

C28H36N2O5 — CID 142847057

IUPACtert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane
SMILESCC.COc1ccc(CN2C(=O)c3cc(OC)ccc3C23C=CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C26H30N2O5.C2H6/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;1-2/h6-12,14,16H,13,15,17H2,1-5H3;1-2H3
InChIKeyJMIJBWNVVFELIZ-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.74
Rot. Bonds4

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

tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane (PubChem CID 142847057) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane
PubChem CID142847057
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Nametert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane
SMILESCC.COc1ccc(CN2C(=O)c3cc(OC)ccc3C23C=CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C26H30N2O5.C2H6/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;1-2/h6-12,14,16H,13,15,17H2,1-5H3;1-2H3
InChIKeyJMIJBWNVVFELIZ-UHFFFAOYSA-N
XLogP5.74
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5',7'-dichloro-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate
CID 58295806
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
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 5'-methoxy-1'-methyl-2'-oxospiro[2H-pyrrole-3,3'-indole]-1-carboxylate
CID 15488102
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
CID 172803387
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 171080628
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
tert-butyl 4-hydroxy-4-methyl-2,3-dihydropyridine-1-carboxylate
CID 155190876
tert-butyl 7-[(4-methoxyphenyl)methyl]-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129276127
tert-butyl 12-[(4-methoxyphenyl)methyl]-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118567365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane?
The IUPAC name of tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane (CID 142847057) is tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane is CC.COc1ccc(CN2C(=O)c3cc(OC)ccc3C23C=CN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane?
The InChIKey is JMIJBWNVVFELIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5.C2H6/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;1-2/h6-12,14,16H,13,15,17H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane?
tert-butyl 5'-methoxy-2'-[(4-methoxyphenyl)methyl]-3'-oxospiro[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane has a molecular weight of 480.61 g/mol, XLogP of 5.74, 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[2,3-dihydropyridine-4,1'-isoindole]-1-carboxylate;ethane is sourced from PubChem (CID 142847057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).