4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid

C28H30N4O6 — CID 137397949

About 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid

4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid (PubChem CID 137397949) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid
• PubChem CID: 137397949
• Molecular Formula: C28H30N4O6
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid
• SMILES: CN1C(=O)C2c3c(n(Cc4ccc(C(=O)O)cc4)c4ccc(OCCN5CCOCC5)cc34)CCN2C1=O
• InChI: InChI=1S/C28H30N4O6/c1-29-26(33)25-24-21-16-20(38-15-12-30-10-13-37-14-11-30)6-7-22(21)32(23(24)8-9-31(25)28(29)36)17-18-2-4-19(5-3-18)27(34)35/h2-7,16,25H,8-15,17H2,1H3,(H,34,35)
• InChIKey: RZIWVDRDGCJCKI-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid (CID 137397949) is 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid is CN1C(=O)C2c3c(n(Cc4ccc(C(=O)O)cc4)c4ccc(OCCN5CCOCC5)cc34)CCN2C1=O.

What is the InChIKey of 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid?

The InChIKey is RZIWVDRDGCJCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-29-26(33)25-24-21-16-20(38-15-12-30-10-13-37-14-11-30)6-7-22(21)32(23(24)8-9-31(25)28(29)36)17-18-2-4-19(5-3-18)27(34)35/h2-7,16,25H,8-15,17H2,1H3,(H,34,35).

What are the key properties of 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid?

4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid has a molecular weight of 518.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-methyl-14-(2-morpholin-4-ylethoxy)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoic acid is sourced from PubChem (CID 137397949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).