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

C35H48N4O5 — CID 126761568

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

3-[[[hydroxy-[3-[2-methoxyethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 126761568) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is 3-[[[hydroxy-[3-[2-methoxyethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[[hydroxy-[3-[2-methoxyethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• PubChem CID: 126761568
• Molecular Formula: C35H48N4O5
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.36
• IUPAC Name: 3-[[[hydroxy-[3-[2-methoxyethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
• SMILES: COCCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C35H48N4O5/c1-24-19-25(2)37-35(41)32(24)22-36-34(40)31-20-29(28-7-5-27(6-8-28)23-38-11-17-44-18-12-38)21-33(26(31)3)39(13-16-42-4)30-9-14-43-15-10-30/h5-8,19-21,30,34,36,40H,9-18,22-23H2,1-4H3,(H,37,41)
• InChIKey: HIEIFYMWWSGOAW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 99.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	4.21
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-[[[hydroxy-[3-[2-methoxyethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?

The IUPAC name of 3-[[[hydroxy-[3-[2-methoxyethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 126761568) is 3-[[[hydroxy-[3-[2-methoxyethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

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

The canonical SMILES for 3-[[[hydroxy-[3-[2-methoxyethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is COCCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

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

The InChIKey is HIEIFYMWWSGOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4O5/c1-24-19-25(2)37-35(41)32(24)22-36-34(40)31-20-29(28-7-5-27(6-8-28)23-38-11-17-44-18-12-38)21-33(26(31)3)39(13-16-42-4)30-9-14-43-15-10-30/h5-8,19-21,30,34,36,40H,9-18,22-23H2,1-4H3,(H,37,41).

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

3-[[[hydroxy-[3-[2-methoxyethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 604.79 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[hydroxy-[3-[2-methoxyethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 126761568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).