methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate

C24H26N4O4 — CID 20779918

IUPACmethyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(C)cc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C24H26N4O4/c1-15-6-8-16(9-7-15)14-19(24(31)32-2)27-21(29)11-10-20-26-18-5-3-4-17-22(18)28(20)13-12-25-23(17)30/h3-9,19H,10-14H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyVMXOSIYRNMJNEY-UHFFFAOYSA-N
MW434.50 g/mol
LogP1.92
Rot. Bonds7

About methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate

methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate (PubChem CID 20779918) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate
PubChem CID20779918
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Namemethyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(C)cc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C24H26N4O4/c1-15-6-8-16(9-7-15)14-19(24(31)32-2)27-21(29)11-10-20-26-18-5-3-4-17-22(18)28(20)13-12-25-23(17)30/h3-9,19H,10-14H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyVMXOSIYRNMJNEY-UHFFFAOYSA-N
XLogP1.92
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate?
The IUPAC name of methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate (CID 20779918) is methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate is COC(=O)C(Cc1ccc(C)cc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O.
What is the InChIKey of methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate?
The InChIKey is VMXOSIYRNMJNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-15-6-8-16(9-7-15)14-19(24(31)32-2)27-21(29)11-10-20-26-18-5-3-4-17-22(18)28(20)13-12-25-23(17)30/h3-9,19H,10-14H2,1-2H3,(H,25,30)(H,27,29).
What are the key properties of methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate?
methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate has a molecular weight of 434.50 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate is sourced from PubChem (CID 20779918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).