methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate

C30H25N5O4 — CID 102417625

IUPACmethyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
SMILESC=CCN1C(=O)Cn2c3ccccc3c3cc(C(=O)OC)nc(c32)C1C(=O)NC/C(C#N)=C/c1ccccc1
InChIInChI=1S/C30H25N5O4/c1-3-13-34-25(36)18-35-24-12-8-7-11-21(24)22-15-23(30(38)39-2)33-26(27(22)35)28(34)29(37)32-17-20(16-31)14-19-9-5-4-6-10-19/h3-12,14-15,28H,1,13,17-18H2,2H3,(H,32,37)/b20-14+
InChIKeyBYAXFEBTFVPIFL-XSFVSMFZSA-N
MW519.56 g/mol
LogP3.77
Rot. Bonds7

About methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate

methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate (PubChem CID 102417625) has the molecular formula C30H25N5O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
PubChem CID102417625
Molecular FormulaC30H25N5O4
Molecular Weight519.56 g/mol
Exact Mass519.19
IUPAC Namemethyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
SMILESC=CCN1C(=O)Cn2c3ccccc3c3cc(C(=O)OC)nc(c32)C1C(=O)NC/C(C#N)=C/c1ccccc1
InChIInChI=1S/C30H25N5O4/c1-3-13-34-25(36)18-35-24-12-8-7-11-21(24)22-15-23(30(38)39-2)33-26(27(22)35)28(34)29(37)32-17-20(16-31)14-19-9-5-4-6-10-19/h3-12,14-15,28H,1,13,17-18H2,2H3,(H,32,37)/b20-14+
InChIKeyBYAXFEBTFVPIFL-XSFVSMFZSA-N
XLogP3.77
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
The IUPAC name of methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate (CID 102417625) is methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate.
What is the SMILES notation for methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
The canonical SMILES for methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate is C=CCN1C(=O)Cn2c3ccccc3c3cc(C(=O)OC)nc(c32)C1C(=O)NC/C(C#N)=C/c1ccccc1.
What is the InChIKey of methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
The InChIKey is BYAXFEBTFVPIFL-XSFVSMFZSA-N. The full InChI is InChI=1S/C30H25N5O4/c1-3-13-34-25(36)18-35-24-12-8-7-11-21(24)22-15-23(30(38)39-2)33-26(27(22)35)28(34)29(37)32-17-20(16-31)14-19-9-5-4-6-10-19/h3-12,14-15,28H,1,13,17-18H2,2H3,(H,32,37)/b20-14+.
What are the key properties of methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate?
methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate has a molecular weight of 519.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(Z)-2-cyano-3-phenylprop-2-enyl]carbamoyl]-8-oxo-7-prop-2-enyl-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate is sourced from PubChem (CID 102417625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).