3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C35H48N4O4 — CID 156547496

About 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 156547496) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• PubChem CID: 156547496
• Molecular Formula: C35H48N4O4
• Molecular Weight: 588.79 g/mol
• Exact Mass: 588.37
• IUPAC Name: 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(COCNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C35H48N4O4/c1-5-39(32-10-14-41-15-11-32)34-20-30(29-8-6-28(7-9-29)22-38-12-16-42-17-13-38)19-31(27(34)4)23-43-24-36-21-33-25(2)18-26(3)37-35(33)40/h6-9,18-20,32,36H,5,10-17,21-24H2,1-4H3,(H,37,40)
• InChIKey: GBBLABAFLJJOHY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 79.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.79
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 156547496) is 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

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

The canonical SMILES for 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(COCNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

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

The InChIKey is GBBLABAFLJJOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-5-39(32-10-14-41-15-11-32)34-20-30(29-8-6-28(7-9-29)22-38-12-16-42-17-13-38)19-31(27(34)4)23-43-24-36-21-33-25(2)18-26(3)37-35(33)40/h6-9,18-20,32,36H,5,10-17,21-24H2,1-4H3,(H,37,40).

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

3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 588.79 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methoxymethylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 156547496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).