[2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid

C27H37N3O7 — CID 155170041

About [2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid

[2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid (PubChem CID 155170041) has the molecular formula C27H37N3O7 and a molecular weight of 515.61 g/mol. Its IUPAC name is [2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid
• PubChem CID: 155170041
• Molecular Formula: C27H37N3O7
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.26
• IUPAC Name: [2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid
• SMILES: CCCCCOc1cc(N2CCCN(Cc3ccc(C(O)CNC(=O)O)cc3OC)C2=O)ccc1OC
• InChI: InChI=1S/C27H37N3O7/c1-4-5-6-14-37-25-16-21(10-11-23(25)35-2)30-13-7-12-29(27(30)34)18-20-9-8-19(15-24(20)36-3)22(31)17-28-26(32)33/h8-11,15-16,22,28,31H,4-7,12-14,17-18H2,1-3H3,(H,32,33)
• InChIKey: PWZKLRQXPMACMO-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 120.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid?

The IUPAC name of [2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid (CID 155170041) is [2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid.

What is the SMILES notation for [2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid?

The canonical SMILES for [2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid is CCCCCOc1cc(N2CCCN(Cc3ccc(C(O)CNC(=O)O)cc3OC)C2=O)ccc1OC.

What is the InChIKey of [2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid?

The InChIKey is PWZKLRQXPMACMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O7/c1-4-5-6-14-37-25-16-21(10-11-23(25)35-2)30-13-7-12-29(27(30)34)18-20-9-8-19(15-24(20)36-3)22(31)17-28-26(32)33/h8-11,15-16,22,28,31H,4-7,12-14,17-18H2,1-3H3,(H,32,33).

What are the key properties of [2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid?

[2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid has a molecular weight of 515.61 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-2-[3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 155170041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).