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

C16H18N4O4 — CID 20779974

IUPACmethyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate
SMILESCOC(=O)CNC(=O)CCc1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C16H18N4O4/c1-24-14(22)9-18-13(21)6-5-12-19-11-4-2-3-10-15(11)20(12)8-7-17-16(10)23/h2-4H,5-9H2,1H3,(H,17,23)(H,18,21)
InChIKeyFFFMOKSWXANVHA-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.00
Rot. Bonds5

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]acetate

methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate (PubChem CID 20779974) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 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]acetate.

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]acetate
PubChem CID20779974
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
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]acetate
SMILESCOC(=O)CNC(=O)CCc1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C16H18N4O4/c1-24-14(22)9-18-13(21)6-5-12-19-11-4-2-3-10-15(11)20(12)8-7-17-16(10)23/h2-4H,5-9H2,1H3,(H,17,23)(H,18,21)
InChIKeyFFFMOKSWXANVHA-UHFFFAOYSA-N
XLogP0.00
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]acetate?
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]acetate (CID 20779974) 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]acetate.
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]acetate?
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]acetate is COC(=O)CNC(=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]acetate?
The InChIKey is FFFMOKSWXANVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-24-14(22)9-18-13(21)6-5-12-19-11-4-2-3-10-15(11)20(12)8-7-17-16(10)23/h2-4H,5-9H2,1H3,(H,17,23)(H,18,21).
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]acetate?
methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate has a molecular weight of 330.34 g/mol, XLogP of 0.00, 5 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]acetate is sourced from PubChem (CID 20779974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).