N-[3-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide

C36H34ClN7O5S — CID 170561165

IUPACN-[3-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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)Cc5ncccc5[C@H]6N)cn4)c3Cl)c2O)ccc1O
InChIInChI=1S/C36H34ClN7O5S/c1-43-19-22(20-8-9-25(45)26(15-20)49-2)32(46)30(35(43)48)34(47)42-23-6-3-7-27(31(23)37)50-29-18-40-28(17-41-29)44-13-10-36(11-14-44)16-24-21(33(36)38)5-4-12-39-24/h3-9,12,15,17-19,33,45-46H,10-11,13-14,16,38H2,1-2H3,(H,42,47)/t33-/m1/s1
InChIKeyVBPYAGAEKBCCMJ-MGBGTMOVSA-N
MW712.23 g/mol
LogP5.56
Rot. Bonds7

About N-[3-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 170561165) has the molecular formula C36H34ClN7O5S and a molecular weight of 712.23 g/mol. Its IUPAC name is N-[3-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID170561165
Molecular FormulaC36H34ClN7O5S
Molecular Weight712.23 g/mol
Exact Mass711.20
IUPAC NameN-[3-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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)Cc5ncccc5[C@H]6N)cn4)c3Cl)c2O)ccc1O
InChIInChI=1S/C36H34ClN7O5S/c1-43-19-22(20-8-9-25(45)26(15-20)49-2)32(46)30(35(43)48)34(47)42-23-6-3-7-27(31(23)37)50-29-18-40-28(17-41-29)44-13-10-36(11-14-44)16-24-21(33(36)38)5-4-12-39-24/h3-9,12,15,17-19,33,45-46H,10-11,13-14,16,38H2,1-2H3,(H,42,47)/t33-/m1/s1
InChIKeyVBPYAGAEKBCCMJ-MGBGTMOVSA-N
XLogP5.56
TPSA168.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.23
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[3-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide (CID 170561165) is N-[3-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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)Cc5ncccc5[C@H]6N)cn4)c3Cl)c2O)ccc1O.
What is the InChIKey of N-[3-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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 VBPYAGAEKBCCMJ-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H34ClN7O5S/c1-43-19-22(20-8-9-25(45)26(15-20)49-2)32(46)30(35(43)48)34(47)42-23-6-3-7-27(31(23)37)50-29-18-40-28(17-41-29)44-13-10-36(11-14-44)16-24-21(33(36)38)5-4-12-39-24/h3-9,12,15,17-19,33,45-46H,10-11,13-14,16,38H2,1-2H3,(H,42,47)/t33-/m1/s1.
What are the key properties of N-[3-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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 712.23 g/mol, XLogP of 5.56, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-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 170561165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).