N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide

C35H37ClN6O7S — CID 176529578

About N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (PubChem CID 176529578) has the molecular formula C35H37ClN6O7S and a molecular weight of 721.24 g/mol. Its IUPAC name is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
• PubChem CID: 176529578
• Molecular Formula: C35H37ClN6O7S
• Molecular Weight: 721.24 g/mol
• Exact Mass: 720.21
• IUPAC Name: N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
• SMILES: COc1cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)c3Cl)=C2O)ccc1O
• InChI: InChI=1S/C35H37ClN6O7S/c1-19-32(37)35(18-49-19)9-11-42(12-10-35)33-23(16-43)39-28(14-38-33)50-27-6-4-5-22(30(27)36)40-34(47)29-24(17-44)41(2)15-21(31(29)46)20-7-8-25(45)26(13-20)48-3/h4-8,13-15,19,32,43,45-46H,9-12,16,18,37H2,1-3H3,(H,40,47)/t19-,32+/m0/s1
• InChIKey: GPDSSSIUMLKKAJ-PSTIOWGYSA-N
• XLogP: 4.27
• TPSA: 183.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.24
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?

The IUPAC name of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide (CID 176529578) is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?

The canonical SMILES for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is COc1cc(C2=CN(C)C(=C=O)C(C(=O)Nc3cccc(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)c3Cl)=C2O)ccc1O.

What is the InChIKey of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?

The InChIKey is GPDSSSIUMLKKAJ-PSTIOWGYSA-N. The full InChI is InChI=1S/C35H37ClN6O7S/c1-19-32(37)35(18-49-19)9-11-42(12-10-35)33-23(16-43)39-28(14-38-33)50-27-6-4-5-22(30(27)36)40-34(47)29-24(17-44)41(2)15-21(31(29)46)20-7-8-25(45)26(13-20)48-3/h4-8,13-15,19,32,43,45-46H,9-12,16,18,37H2,1-3H3,(H,40,47)/t19-,32+/m0/s1.

What are the key properties of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide?

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide has a molecular weight of 721.24 g/mol, XLogP of 4.27, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide is sourced from PubChem (CID 176529578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).