3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

C19H24N6O — CID 91424532

About 3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 91424532) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 91424532
• Molecular Formula: C19H24N6O
• Molecular Weight: 352.44 g/mol
• Exact Mass: 352.20
• IUPAC Name: 3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2c1C1(C)C=CC1N2
• InChI: InChI=1S/C19H24N6O/c1-12-6-9-25(15(26)5-8-20)10-13(12)24(3)18-16-17(21-11-22-18)23-14-4-7-19(14,16)2/h4,7,11-14H,5-6,9-10H2,1-3H3,(H,21,22,23)
• InChIKey: ZLBNSRTWJZRCSZ-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 85.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.44
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile (CID 91424532) is 3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2c1C1(C)C=CC1N2.

What is the InChIKey of 3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is ZLBNSRTWJZRCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-12-6-9-25(15(26)5-8-20)10-13(12)24(3)18-16-17(21-11-22-18)23-14-4-7-19(14,16)2/h4,7,11-14H,5-6,9-10H2,1-3H3,(H,21,22,23).

What are the key properties of 3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile?

3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 352.44 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 91424532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).