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

C23H24N4O4 — CID 20779973

IUPACmethyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C23H24N4O4/c1-31-23(30)18(14-15-6-3-2-4-7-15)26-20(28)11-10-19-25-17-9-5-8-16-21(17)27(19)13-12-24-22(16)29/h2-9,18H,10-14H2,1H3,(H,24,29)(H,26,28)
InChIKeyOOPOTHHSJYITBI-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.61
Rot. Bonds7

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

methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 20779973) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate
PubChem CID20779973
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Namemethyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C23H24N4O4/c1-31-23(30)18(14-15-6-3-2-4-7-15)26-20(28)11-10-19-25-17-9-5-8-16-21(17)27(19)13-12-24-22(16)29/h2-9,18H,10-14H2,1H3,(H,24,29)(H,26,28)
InChIKeyOOPOTHHSJYITBI-UHFFFAOYSA-N
XLogP1.61
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate (CID 20779973) is methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CCc1nc2cccc3c2n1CCNC3=O.
What is the InChIKey of methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is OOPOTHHSJYITBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-31-23(30)18(14-15-6-3-2-4-7-15)26-20(28)11-10-19-25-17-9-5-8-16-21(17)27(19)13-12-24-22(16)29/h2-9,18H,10-14H2,1H3,(H,24,29)(H,26,28).
What are the key properties of methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate?
methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 420.47 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 20779973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).