1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea

C44H54N6O7 — CID 89146329

About 1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea

1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea (PubChem CID 89146329) has the molecular formula C44H54N6O7 and a molecular weight of 778.95 g/mol. Its IUPAC name is 1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea
• PubChem CID: 89146329
• Molecular Formula: C44H54N6O7
• Molecular Weight: 778.95 g/mol
• Exact Mass: 778.41
• IUPAC Name: 1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea
• SMILES: COc1ccc(Cn2c(C)cc(OCc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(OCCOC4CCCCO4)c3)c(C)c2=O)cc1N
• InChI: InChI=1S/C44H54N6O7/c1-29-22-38(30(2)42(51)49(29)27-31-17-18-37(53-6)36(45)23-31)57-28-33-13-8-7-12-32(33)26-46-43(52)47-40-25-39(44(3,4)5)48-50(40)34-14-11-15-35(24-34)54-20-21-56-41-16-9-10-19-55-41/h7-8,11-15,17-18,22-25,41H,9-10,16,19-21,26-28,45H2,1-6H3,(H2,46,47,52)
• InChIKey: UEIMEEZNKUYYEH-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 153.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.95
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea?

The IUPAC name of 1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea (CID 89146329) is 1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea.

What is the SMILES notation for 1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea?

The canonical SMILES for 1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea is COc1ccc(Cn2c(C)cc(OCc3ccccc3CNC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(OCCOC4CCCCO4)c3)c(C)c2=O)cc1N.

What is the InChIKey of 1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea?

The InChIKey is UEIMEEZNKUYYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N6O7/c1-29-22-38(30(2)42(51)49(29)27-31-17-18-37(53-6)36(45)23-31)57-28-33-13-8-7-12-32(33)26-46-43(52)47-40-25-39(44(3,4)5)48-50(40)34-14-11-15-35(24-34)54-20-21-56-41-16-9-10-19-55-41/h7-8,11-15,17-18,22-25,41H,9-10,16,19-21,26-28,45H2,1-6H3,(H2,46,47,52).

What are the key properties of 1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea?

1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea has a molecular weight of 778.95 g/mol, XLogP of 7.41, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea is sourced from PubChem (CID 89146329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).