tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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

C33H40N4O5 — CID 155619113

IUPACtert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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
SMILESCN1C(=O)C2c3c(n(Cc4ccc(C(=O)OC(C)(C)C)cc4)c4ccc(CCCN5CCOCC5)cc34)CCN2C1=O
InChIInChI=1S/C33H40N4O5/c1-33(2,3)42-31(39)24-10-7-23(8-11-24)21-37-26-12-9-22(6-5-14-35-16-18-41-19-17-35)20-25(26)28-27(37)13-15-36-29(28)30(38)34(4)32(36)40/h7-12,20,29H,5-6,13-19,21H2,1-4H3
InChIKeyMCRDFLKUQSEKJN-UHFFFAOYSA-N
MW572.71 g/mol
LogP4.40
Rot. Bonds7

About tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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

tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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 155619113) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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 Nametert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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 CID155619113
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Nametert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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
SMILESCN1C(=O)C2c3c(n(Cc4ccc(C(=O)OC(C)(C)C)cc4)c4ccc(CCCN5CCOCC5)cc34)CCN2C1=O
InChIInChI=1S/C33H40N4O5/c1-33(2,3)42-31(39)24-10-7-23(8-11-24)21-37-26-12-9-22(6-5-14-35-16-18-41-19-17-35)20-25(26)28-27(37)13-15-36-29(28)30(38)34(4)32(36)40/h7-12,20,29H,5-6,13-19,21H2,1-4H3
InChIKeyMCRDFLKUQSEKJN-UHFFFAOYSA-N
XLogP4.40
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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 tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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 tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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 155619113) is tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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 tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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 tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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 CN1C(=O)C2c3c(n(Cc4ccc(C(=O)OC(C)(C)C)cc4)c4ccc(CCCN5CCOCC5)cc34)CCN2C1=O.
What is the InChIKey of tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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 MCRDFLKUQSEKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-33(2,3)42-31(39)24-10-7-23(8-11-24)21-37-26-12-9-22(6-5-14-35-16-18-41-19-17-35)20-25(26)28-27(37)13-15-36-29(28)30(38)34(4)32(36)40/h7-12,20,29H,5-6,13-19,21H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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?
tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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 572.71 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-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 155619113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).