ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate

C17H15N3O4 — CID 10426454

IUPACethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2ncc3[nH]c4ccccc4c3c2C1O
InChIInChI=1S/C17H15N3O4/c1-2-24-12(21)8-20-16(22)14-13-9-5-3-4-6-10(9)19-11(13)7-18-15(14)17(20)23/h3-7,16,19,22H,2,8H2,1H3
InChIKeyCTBRFXKQMQIGON-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.73
Rot. Bonds3

About ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate

ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate (PubChem CID 10426454) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate
PubChem CID10426454
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Nameethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2ncc3[nH]c4ccccc4c3c2C1O
InChIInChI=1S/C17H15N3O4/c1-2-24-12(21)8-20-16(22)14-13-9-5-3-4-6-10(9)19-11(13)7-18-15(14)17(20)23/h3-7,16,19,22H,2,8H2,1H3
InChIKeyCTBRFXKQMQIGON-UHFFFAOYSA-N
XLogP1.73
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate?
The IUPAC name of ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate (CID 10426454) is ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate is CCOC(=O)CN1C(=O)c2ncc3[nH]c4ccccc4c3c2C1O.
What is the InChIKey of ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate?
The InChIKey is CTBRFXKQMQIGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-2-24-12(21)8-20-16(22)14-13-9-5-3-4-6-10(9)19-11(13)7-18-15(14)17(20)23/h3-7,16,19,22H,2,8H2,1H3.
What are the key properties of ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate?
ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate has a molecular weight of 325.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxy-5-oxo-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-4-yl)acetate is sourced from PubChem (CID 10426454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).