butyl 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]benzoate

C32H38N4O6 — CID 137397964

IUPACbutyl 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]benzoate
SMILESCCCCOC(=O)c1ccc(Cn2c3c(c4cc(OCCN5CCOCC5)ccc42)C2C(=O)N(C)C(=O)N2CC3)cc1
InChIInChI=1S/C32H38N4O6/c1-3-4-16-42-31(38)23-7-5-22(6-8-23)21-36-26-10-9-24(41-19-15-34-13-17-40-18-14-34)20-25(26)28-27(36)11-12-35-29(28)30(37)33(2)32(35)39/h5-10,20,29H,3-4,11-19,21H2,1-2H3
InChIKeyHNYGOEFFVJOMFV-UHFFFAOYSA-N
MW574.68 g/mol
LogP3.85
Rot. Bonds10

About butyl 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]benzoate

butyl 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]benzoate (PubChem CID 137397964) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is butyl 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]benzoate.

Molecular Properties

Compound Namebutyl 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]benzoate
PubChem CID137397964
Molecular FormulaC32H38N4O6
Molecular Weight574.68 g/mol
Exact Mass574.28
IUPAC Namebutyl 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]benzoate
SMILESCCCCOC(=O)c1ccc(Cn2c3c(c4cc(OCCN5CCOCC5)ccc42)C2C(=O)N(C)C(=O)N2CC3)cc1
InChIInChI=1S/C32H38N4O6/c1-3-4-16-42-31(38)23-7-5-22(6-8-23)21-36-26-10-9-24(41-19-15-34-13-17-40-18-14-34)20-25(26)28-27(36)11-12-35-29(28)30(37)33(2)32(35)39/h5-10,20,29H,3-4,11-19,21H2,1-2H3
InChIKeyHNYGOEFFVJOMFV-UHFFFAOYSA-N
XLogP3.85
TPSA93.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butyl 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]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 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]benzoate?
The IUPAC name of butyl 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]benzoate (CID 137397964) is butyl 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]benzoate.
What is the SMILES notation for butyl 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]benzoate?
The canonical SMILES for butyl 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]benzoate is CCCCOC(=O)c1ccc(Cn2c3c(c4cc(OCCN5CCOCC5)ccc42)C2C(=O)N(C)C(=O)N2CC3)cc1.
What is the InChIKey of butyl 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]benzoate?
The InChIKey is HNYGOEFFVJOMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-3-4-16-42-31(38)23-7-5-22(6-8-23)21-36-26-10-9-24(41-19-15-34-13-17-40-18-14-34)20-25(26)28-27(36)11-12-35-29(28)30(37)33(2)32(35)39/h5-10,20,29H,3-4,11-19,21H2,1-2H3.
What are the key properties of butyl 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]benzoate?
butyl 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]benzoate has a molecular weight of 574.68 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 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]benzoate is sourced from PubChem (CID 137397964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).