ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C30H32N4O5 — CID 3937127

IUPACethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)/c1=N\C(=O)C=Cc1ccccc1
InChIInChI=1S/C30H32N4O5/c1-5-38-30(37)24-19-23-27(32-26-21(4)11-9-16-34(26)29(23)36)33(17-10-18-39-20(2)3)28(24)31-25(35)15-14-22-12-7-6-8-13-22/h6-9,11-16,19-20H,5,10,17-18H2,1-4H3/b15-14?,31-28-
InChIKeyJDLWZMFBRCMIGF-LETDDWLPSA-N
MW528.61 g/mol
LogP4.09
Rot. Bonds9

About ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 3937127) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID3937127
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Nameethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)/c1=N\C(=O)C=Cc1ccccc1
InChIInChI=1S/C30H32N4O5/c1-5-38-30(37)24-19-23-27(32-26-21(4)11-9-16-34(26)29(23)36)33(17-10-18-39-20(2)3)28(24)31-25(35)15-14-22-12-7-6-8-13-22/h6-9,11-16,19-20H,5,10,17-18H2,1-4H3/b15-14?,31-28-
InChIKeyJDLWZMFBRCMIGF-LETDDWLPSA-N
XLogP4.09
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 3937127) is ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)/c1=N\C(=O)C=Cc1ccccc1.
What is the InChIKey of ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is JDLWZMFBRCMIGF-LETDDWLPSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-5-38-30(37)24-19-23-27(32-26-21(4)11-9-16-34(26)29(23)36)33(17-10-18-39-20(2)3)28(24)31-25(35)15-14-22-12-7-6-8-13-22/h6-9,11-16,19-20H,5,10,17-18H2,1-4H3/b15-14?,31-28-.
What are the key properties of ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-methyl-2-oxo-6-(3-phenylprop-2-enoylimino)-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 3937127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).