methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate

C37H41N3O5 — CID 162131861

IUPACmethyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate
SMILESCCC12CCCN(/C=C/C(=O)Nc3ccccc3)CC3C=C(C1COc1ccccc1)N(c1ccccc13)C(O)(C(=O)OC)C2
InChIInChI=1S/C37H41N3O5/c1-3-36-20-12-21-39(22-19-34(41)38-28-13-6-4-7-14-28)24-27-23-33(31(36)25-45-29-15-8-5-9-16-29)40(32-18-11-10-17-30(27)32)37(43,26-36)35(42)44-2/h4-11,13-19,22-23,27,31,43H,3,12,20-21,24-26H2,1-2H3,(H,38,41)/b22-19+
InChIKeyZITOYLSWYWDLHL-ZBJSNUHESA-N
MW607.75 g/mol
LogP6.08
Rot. Bonds8

About methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate

methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate (PubChem CID 162131861) has the molecular formula C37H41N3O5 and a molecular weight of 607.75 g/mol. Its IUPAC name is methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate.

Molecular Properties

Compound Namemethyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate
PubChem CID162131861
Molecular FormulaC37H41N3O5
Molecular Weight607.75 g/mol
Exact Mass607.30
IUPAC Namemethyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate
SMILESCCC12CCCN(/C=C/C(=O)Nc3ccccc3)CC3C=C(C1COc1ccccc1)N(c1ccccc13)C(O)(C(=O)OC)C2
InChIInChI=1S/C37H41N3O5/c1-3-36-20-12-21-39(22-19-34(41)38-28-13-6-4-7-14-28)24-27-23-33(31(36)25-45-29-15-8-5-9-16-29)40(32-18-11-10-17-30(27)32)37(43,26-36)35(42)44-2/h4-11,13-19,22-23,27,31,43H,3,12,20-21,24-26H2,1-2H3,(H,38,41)/b22-19+
InChIKeyZITOYLSWYWDLHL-ZBJSNUHESA-N
XLogP6.08
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate?
The IUPAC name of methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate (CID 162131861) is methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate.
What is the SMILES notation for methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate?
The canonical SMILES for methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate is CCC12CCCN(/C=C/C(=O)Nc3ccccc3)CC3C=C(C1COc1ccccc1)N(c1ccccc13)C(O)(C(=O)OC)C2.
What is the InChIKey of methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate?
The InChIKey is ZITOYLSWYWDLHL-ZBJSNUHESA-N. The full InChI is InChI=1S/C37H41N3O5/c1-3-36-20-12-21-39(22-19-34(41)38-28-13-6-4-7-14-28)24-27-23-33(31(36)25-45-29-15-8-5-9-16-29)40(32-18-11-10-17-30(27)32)37(43,26-36)35(42)44-2/h4-11,13-19,22-23,27,31,43H,3,12,20-21,24-26H2,1-2H3,(H,38,41)/b22-19+.
What are the key properties of methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate?
methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate has a molecular weight of 607.75 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-(phenoxymethyl)-8,15-diazatetracyclo[9.5.3.02,7.08,18]nonadeca-2,4,6,17-tetraene-9-carboxylate is sourced from PubChem (CID 162131861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).