N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide

C38H36ClN7O5S — CID 176529576

IUPACN-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
SMILESCOc1cc(O)cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4ncc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)nc4N)c3Cl)=C2O)c1
InChIInChI=1S/C38H36ClN7O5S/c1-45-19-26(22-14-23(48)16-24(15-22)51-2)33(49)31(28(45)20-47)36(50)43-27-8-5-9-29(32(27)39)52-37-35(41)44-30(18-42-37)46-12-10-38(11-13-46)17-21-6-3-4-7-25(21)34(38)40/h3-9,14-16,18-19,34,48-49H,10-13,17,40H2,1-2H3,(H2,41,44)(H,43,50)/t34-/m1/s1
InChIKeyJCAIWZKTGYLYSF-UUWRZZSWSA-N
MW738.27 g/mol
LogP5.87
Rot. Bonds7

About N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide

N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (PubChem CID 176529576) has the molecular formula C38H36ClN7O5S and a molecular weight of 738.27 g/mol. Its IUPAC name is N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
PubChem CID176529576
Molecular FormulaC38H36ClN7O5S
Molecular Weight738.27 g/mol
Exact Mass737.22
IUPAC NameN-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
SMILESCOc1cc(O)cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4ncc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)nc4N)c3Cl)=C2O)c1
InChIInChI=1S/C38H36ClN7O5S/c1-45-19-26(22-14-23(48)16-24(15-22)51-2)33(49)31(28(45)20-47)36(50)43-27-8-5-9-29(32(27)39)52-37-35(41)44-30(18-42-37)46-12-10-38(11-13-46)17-21-6-3-4-7-25(21)34(38)40/h3-9,14-16,18-19,34,48-49H,10-13,17,40H2,1-2H3,(H2,41,44)(H,43,50)/t34-/m1/s1
InChIKeyJCAIWZKTGYLYSF-UUWRZZSWSA-N
XLogP5.87
TPSA180.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.27
LogP ≤ 55.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
The IUPAC name of N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (CID 176529576) is N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is COc1cc(O)cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4ncc(N5CCC6(CC5)Cc5ccccc5[C@H]6N)nc4N)c3Cl)=C2O)c1.
What is the InChIKey of N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
The InChIKey is JCAIWZKTGYLYSF-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H36ClN7O5S/c1-45-19-26(22-14-23(48)16-24(15-22)51-2)33(49)31(28(45)20-47)36(50)43-27-8-5-9-29(32(27)39)52-37-35(41)44-30(18-42-37)46-12-10-38(11-13-46)17-21-6-3-4-7-25(21)34(38)40/h3-9,14-16,18-19,34,48-49H,10-13,17,40H2,1-2H3,(H2,41,44)(H,43,50)/t34-/m1/s1.
What are the key properties of N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?
N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide has a molecular weight of 738.27 g/mol, XLogP of 5.87, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(3-hydroxy-5-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is sourced from PubChem (CID 176529576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).