N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide

C36H33ClN6O6S — CID 170561131

IUPACN-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c(C(=O)Nc3cccc(Sc4cnc(N5CCC6(CC5)Oc5ccccc5[C@H]6N)cn4)c3Cl)c2O)ccc1O
InChIInChI=1S/C36H33ClN6O6S/c1-42-19-22(20-10-11-24(44)26(16-20)48-2)32(45)30(35(42)47)34(46)41-23-7-5-9-27(31(23)37)50-29-18-39-28(17-40-29)43-14-12-36(13-15-43)33(38)21-6-3-4-8-25(21)49-36/h3-11,16-19,33,44-45H,12-15,38H2,1-2H3,(H,41,46)/t33-/m1/s1
InChIKeyVRSVJFYSELEFHZ-MGBGTMOVSA-N
MW713.22 g/mol
LogP5.75
Rot. Bonds7

About N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide

N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 170561131) has the molecular formula C36H33ClN6O6S and a molecular weight of 713.22 g/mol. Its IUPAC name is N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID170561131
Molecular FormulaC36H33ClN6O6S
Molecular Weight713.22 g/mol
Exact Mass712.19
IUPAC NameN-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c(C(=O)Nc3cccc(Sc4cnc(N5CCC6(CC5)Oc5ccccc5[C@H]6N)cn4)c3Cl)c2O)ccc1O
InChIInChI=1S/C36H33ClN6O6S/c1-42-19-22(20-10-11-24(44)26(16-20)48-2)32(45)30(35(42)47)34(46)41-23-7-5-9-27(31(23)37)50-29-18-39-28(17-40-29)43-14-12-36(13-15-43)33(38)21-6-3-4-8-25(21)49-36/h3-11,16-19,33,44-45H,12-15,38H2,1-2H3,(H,41,46)/t33-/m1/s1
InChIKeyVRSVJFYSELEFHZ-MGBGTMOVSA-N
XLogP5.75
TPSA165.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.22
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide (CID 170561131) is N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide is COc1cc(-c2cn(C)c(=O)c(C(=O)Nc3cccc(Sc4cnc(N5CCC6(CC5)Oc5ccccc5[C@H]6N)cn4)c3Cl)c2O)ccc1O.
What is the InChIKey of N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is VRSVJFYSELEFHZ-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H33ClN6O6S/c1-42-19-22(20-10-11-24(44)26(16-20)48-2)32(45)30(35(42)47)34(46)41-23-7-5-9-27(31(23)37)50-29-18-39-28(17-40-29)43-14-12-36(13-15-43)33(38)21-6-3-4-8-25(21)49-36/h3-11,16-19,33,44-45H,12-15,38H2,1-2H3,(H,41,46)/t33-/m1/s1.
What are the key properties of N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide?
N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 713.22 g/mol, XLogP of 5.75, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(3R)-3-aminospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 170561131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).