3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C31H49N7O2 — CID 155062682

About 3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 155062682) has the molecular formula C31H49N7O2 and a molecular weight of 551.78 g/mol. Its IUPAC name is 3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• PubChem CID: 155062682
• Molecular Formula: C31H49N7O2
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.39
• IUPAC Name: 3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• SMILES: CCN(c1c(C)c(C(O)NCc2c(C)cc(C)[nH]c2=O)cc2c1cnn2C)C1CCC(N(C)CCN(C)C)CC1
• InChI: InChI=1S/C31H49N7O2/c1-9-38(24-12-10-23(11-13-24)36(7)15-14-35(5)6)29-22(4)25(17-28-27(29)19-33-37(28)8)30(39)32-18-26-20(2)16-21(3)34-31(26)40/h16-17,19,23-24,30,32,39H,9-15,18H2,1-8H3,(H,34,40)
• InChIKey: DEOLPNIGLWYVAC-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 92.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The IUPAC name of 3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 155062682) is 3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

What is the SMILES notation for 3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The canonical SMILES for 3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is CCN(c1c(C)c(C(O)NCc2c(C)cc(C)[nH]c2=O)cc2c1cnn2C)C1CCC(N(C)CCN(C)C)CC1.

What is the InChIKey of 3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The InChIKey is DEOLPNIGLWYVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N7O2/c1-9-38(24-12-10-23(11-13-24)36(7)15-14-35(5)6)29-22(4)25(17-28-27(29)19-33-37(28)8)30(39)32-18-26-20(2)16-21(3)34-31(26)40/h16-17,19,23-24,30,32,39H,9-15,18H2,1-8H3,(H,34,40).

What are the key properties of 3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 551.78 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[[4-[[4-[2-(dimethylamino)ethyl-methylamino]cyclohexyl]-ethylamino]-1,5-dimethylindazol-6-yl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 155062682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).