3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C31H42N4O2 — CID 146604904

About 3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 146604904) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• PubChem CID: 146604904
• Molecular Formula: C31H42N4O2
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.33
• IUPAC Name: 3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• SMILES: Cc1cc(C)c(CNCc2cc(-c3ccc(CN(C)C)cc3)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1
• InChI: InChI=1S/C31H42N4O2/c1-21-15-22(2)33-31(36)29(21)19-32-18-27-16-26(25-9-7-24(8-10-25)20-34(4)5)17-30(23(27)3)35(6)28-11-13-37-14-12-28/h7-10,15-17,28,32H,11-14,18-20H2,1-6H3,(H,33,36)
• InChIKey: ISBFOPMWKHNTIU-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The IUPAC name of 3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 146604904) is 3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

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

The canonical SMILES for 3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(CNCc2cc(-c3ccc(CN(C)C)cc3)cc(N(C)C3CCOCC3)c2C)c(=O)[nH]1.

What is the InChIKey of 3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The InChIKey is ISBFOPMWKHNTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-21-15-22(2)33-31(36)29(21)19-32-18-27-16-26(25-9-7-24(8-10-25)20-34(4)5)17-30(23(27)3)35(6)28-11-13-37-14-12-28/h7-10,15-17,28,32H,11-14,18-20H2,1-6H3,(H,33,36).

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

3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 502.70 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[5-[4-[(dimethylamino)methyl]phenyl]-2-methyl-3-[methyl(oxan-4-yl)amino]phenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 146604904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).