7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine

C29H38N8O — CID 163598895

About 7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine

7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine (PubChem CID 163598895) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is 7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine.

Molecular Properties

• Compound Name: 7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
• PubChem CID: 163598895
• Molecular Formula: C29H38N8O
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.32
• IUPAC Name: 7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
• SMILES: CC(N)=C(/C=N/CCCN1C[C@@H](C)OC2(CC2)C1)c1cnc2ccc(Nc3cc(C(C)C)cnn3)nc2c1
• InChI: InChI=1S/C29H38N8O/c1-19(2)22-13-28(36-33-15-22)35-27-7-6-25-26(34-27)12-23(14-32-25)24(21(4)30)16-31-10-5-11-37-17-20(3)38-29(18-37)8-9-29/h6-7,12-16,19-20H,5,8-11,17-18,30H2,1-4H3,(H,34,35,36)/b24-21?,31-16+/t20-/m1/s1
• InChIKey: ROEPEJVWEZZEGS-SSYZIXINSA-N
• XLogP: 4.69
• TPSA: 114.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?

The IUPAC name of 7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine (CID 163598895) is 7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine.

What is the SMILES notation for 7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?

The canonical SMILES for 7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine is CC(N)=C(/C=N/CCCN1C[C@@H](C)OC2(CC2)C1)c1cnc2ccc(Nc3cc(C(C)C)cnn3)nc2c1.

What is the InChIKey of 7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?

The InChIKey is ROEPEJVWEZZEGS-SSYZIXINSA-N. The full InChI is InChI=1S/C29H38N8O/c1-19(2)22-13-28(36-33-15-22)35-27-7-6-25-26(34-27)12-23(14-32-25)24(21(4)30)16-31-10-5-11-37-17-20(3)38-29(18-37)8-9-29/h6-7,12-16,19-20H,5,8-11,17-18,30H2,1-4H3,(H,34,35,36)/b24-21?,31-16+/t20-/m1/s1.

What are the key properties of 7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?

7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine has a molecular weight of 514.68 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-amino-1-[3-[(5R)-5-methyl-4-oxa-7-azaspiro[2.5]octan-7-yl]propylimino]but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine is sourced from PubChem (CID 163598895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).