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

C23H24N4O5 — CID 58584382

IUPACmethyl 3-(4-hydroxyphenyl)-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(O)cc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C23H24N4O5/c1-32-23(31)18(13-14-5-7-15(28)8-6-14)26-20(29)10-9-19-25-17-4-2-3-16-21(17)27(19)12-11-24-22(16)30/h2-8,18,28H,9-13H2,1H3,(H,24,30)(H,26,29)
InChIKeyZWWCVDGBAUDRGM-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.32
Rot. Bonds7

About methyl 3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 58584382) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 CID58584382
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Namemethyl 3-(4-hydroxyphenyl)-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(O)cc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C23H24N4O5/c1-32-23(31)18(13-14-5-7-15(28)8-6-14)26-20(29)10-9-19-25-17-4-2-3-16-21(17)27(19)12-11-24-22(16)30/h2-8,18,28H,9-13H2,1H3,(H,24,30)(H,26,29)
InChIKeyZWWCVDGBAUDRGM-UHFFFAOYSA-N
XLogP1.32
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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 58584382) is methyl 3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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(O)cc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)-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 ZWWCVDGBAUDRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-32-23(31)18(13-14-5-7-15(28)8-6-14)26-20(29)10-9-19-25-17-4-2-3-16-21(17)27(19)12-11-24-22(16)30/h2-8,18,28H,9-13H2,1H3,(H,24,30)(H,26,29).
What are the key properties of methyl 3-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 436.47 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)-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 58584382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).