ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate

C25H27N3O4 — CID 12964025

IUPACethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate
SMILESCCOC(=O)CC1CN(Cc2ccccc2)c2cc3c(cc2O1)c1c(n3C)C(=O)NCC1
InChIInChI=1S/C25H27N3O4/c1-3-31-23(29)11-17-15-28(14-16-7-5-4-6-8-16)21-13-20-19(12-22(21)32-17)18-9-10-26-25(30)24(18)27(20)2/h4-8,12-13,17H,3,9-11,14-15H2,1-2H3,(H,26,30)
InChIKeyBRQWFBJXZWXRRY-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.18
Rot. Bonds5

About ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate

ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate (PubChem CID 12964025) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate
PubChem CID12964025
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Nameethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate
SMILESCCOC(=O)CC1CN(Cc2ccccc2)c2cc3c(cc2O1)c1c(n3C)C(=O)NCC1
InChIInChI=1S/C25H27N3O4/c1-3-31-23(29)11-17-15-28(14-16-7-5-4-6-8-16)21-13-20-19(12-22(21)32-17)18-9-10-26-25(30)24(18)27(20)2/h4-8,12-13,17H,3,9-11,14-15H2,1-2H3,(H,26,30)
InChIKeyBRQWFBJXZWXRRY-UHFFFAOYSA-N
XLogP3.18
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate?
The IUPAC name of ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate (CID 12964025) is ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate.
What is the SMILES notation for ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate?
The canonical SMILES for ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate is CCOC(=O)CC1CN(Cc2ccccc2)c2cc3c(cc2O1)c1c(n3C)C(=O)NCC1.
What is the InChIKey of ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate?
The InChIKey is BRQWFBJXZWXRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-31-23(29)11-17-15-28(14-16-7-5-4-6-8-16)21-13-20-19(12-22(21)32-17)18-9-10-26-25(30)24(18)27(20)2/h4-8,12-13,17H,3,9-11,14-15H2,1-2H3,(H,26,30).
What are the key properties of ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate?
ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate has a molecular weight of 433.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzyl-17-methyl-15-oxo-7-oxa-4,14,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraen-6-yl)acetate is sourced from PubChem (CID 12964025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).