3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile

C26H32N8O — CID 170013490

About 3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile

3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile (PubChem CID 170013490) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
• PubChem CID: 170013490
• Molecular Formula: C26H32N8O
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.27
• IUPAC Name: 3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
• SMILES: COCCN1CC2CC[C@@H]1CN2c1cc2c(N[C@H](N)c3cccc(C#N)c3C)nnc(C)c2cn1
• InChI: InChI=1S/C26H32N8O/c1-16-18(12-27)5-4-6-21(16)25(28)30-26-22-11-24(29-13-23(22)17(2)31-32-26)34-15-19-7-8-20(34)14-33(19)9-10-35-3/h4-6,11,13,19-20,25H,7-10,14-15,28H2,1-3H3,(H,30,32)/t19-,20?,25+/m1/s1
• InChIKey: QDHSIFDTHNSHJM-QNXHCJBHSA-N
• XLogP: 2.88
• TPSA: 116.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile?

The IUPAC name of 3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile (CID 170013490) is 3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile.

What is the SMILES notation for 3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile?

The canonical SMILES for 3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile is COCCN1CC2CC[C@@H]1CN2c1cc2c(N[C@H](N)c3cccc(C#N)c3C)nnc(C)c2cn1.

What is the InChIKey of 3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile?

The InChIKey is QDHSIFDTHNSHJM-QNXHCJBHSA-N. The full InChI is InChI=1S/C26H32N8O/c1-16-18(12-27)5-4-6-21(16)25(28)30-26-22-11-24(29-13-23(22)17(2)31-32-26)34-15-19-7-8-20(34)14-33(19)9-10-35-3/h4-6,11,13,19-20,25H,7-10,14-15,28H2,1-3H3,(H,30,32)/t19-,20?,25+/m1/s1.

What are the key properties of 3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile?

3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile has a molecular weight of 472.60 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-amino-[[7-[(4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 170013490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).