tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C36H44FN5O6 — CID 129071667

IUPACtert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(CN2C(=O)c3c(F)cc(Nc4ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c4C)cc3C23CCCCC3)cc1
InChIInChI=1S/C36H44FN5O6/c1-22-29(38-21-39-30(22)42(32(44)47-34(2,3)4)33(45)48-35(5,6)7)40-24-18-26-28(27(37)19-24)31(43)41(36(26)16-10-9-11-17-36)20-23-12-14-25(46-8)15-13-23/h12-15,18-19,21H,9-11,16-17,20H2,1-8H3,(H,38,39,40)
InChIKeyORSRTBOAOSTQID-UHFFFAOYSA-N
MW661.78 g/mol
LogP8.17
Rot. Bonds6

About tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 129071667) has the molecular formula C36H44FN5O6 and a molecular weight of 661.78 g/mol. Its IUPAC name is tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID129071667
Molecular FormulaC36H44FN5O6
Molecular Weight661.78 g/mol
Exact Mass661.33
IUPAC Nametert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(CN2C(=O)c3c(F)cc(Nc4ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c4C)cc3C23CCCCC3)cc1
InChIInChI=1S/C36H44FN5O6/c1-22-29(38-21-39-30(22)42(32(44)47-34(2,3)4)33(45)48-35(5,6)7)40-24-18-26-28(27(37)19-24)31(43)41(36(26)16-10-9-11-17-36)20-23-12-14-25(46-8)15-13-23/h12-15,18-19,21H,9-11,16-17,20H2,1-8H3,(H,38,39,40)
InChIKeyORSRTBOAOSTQID-UHFFFAOYSA-N
XLogP8.17
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 129071667) is tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(CN2C(=O)c3c(F)cc(Nc4ncnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c4C)cc3C23CCCCC3)cc1.
What is the InChIKey of tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ORSRTBOAOSTQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN5O6/c1-22-29(38-21-39-30(22)42(32(44)47-34(2,3)4)33(45)48-35(5,6)7)40-24-18-26-28(27(37)19-24)31(43)41(36(26)16-10-9-11-17-36)20-23-12-14-25(46-8)15-13-23/h12-15,18-19,21H,9-11,16-17,20H2,1-8H3,(H,38,39,40).
What are the key properties of tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 661.78 g/mol, XLogP of 8.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 129071667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).