6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile

C28H35N7O4S — CID 163995726

About 6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile

6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 163995726) has the molecular formula C28H35N7O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is 6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 163995726
• Molecular Formula: C28H35N7O4S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.25
• IUPAC Name: 6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: C=CS(=O)(=O)N1CCC2(CC1)CC(C(=O)N1CCC(/N=C/C(=CN)c3cc(OC)c4c(C#N)cnn4c3)CC1)C2
• InChI: InChI=1S/C28H35N7O4S/c1-3-40(37,38)34-10-6-28(7-11-34)13-21(14-28)27(36)33-8-4-24(5-9-33)31-17-22(15-29)20-12-25(39-2)26-23(16-30)18-32-35(26)19-20/h3,12,15,17-19,21,24H,1,4-11,13-14,29H2,2H3/b22-15?,31-17+
• InChIKey: ZIVMKUSWQRWTAK-KYNNGAIVSA-N
• XLogP: 2.54
• TPSA: 146.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile (CID 163995726) is 6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile is C=CS(=O)(=O)N1CCC2(CC1)CC(C(=O)N1CCC(/N=C/C(=CN)c3cc(OC)c4c(C#N)cnn4c3)CC1)C2.

What is the InChIKey of 6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is ZIVMKUSWQRWTAK-KYNNGAIVSA-N. The full InChI is InChI=1S/C28H35N7O4S/c1-3-40(37,38)34-10-6-28(7-11-34)13-21(14-28)27(36)33-8-4-24(5-9-33)31-17-22(15-29)20-12-25(39-2)26-23(16-30)18-32-35(26)19-20/h3,12,15,17-19,21,24H,1,4-11,13-14,29H2,2H3/b22-15?,31-17+.

What are the key properties of 6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile?

6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 565.70 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-amino-3-[1-(7-ethenylsulfonyl-7-azaspiro[3.5]nonane-2-carbonyl)piperidin-4-yl]iminoprop-1-en-2-yl]-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 163995726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).