(3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate

C16H15N3O8 — CID 71114844

IUPAC(3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate
SMILESO=C(C=CCCO)Oc1nc2nc(n1)OC(=O)C=COCCC=CC(=O)O2
InChIInChI=1S/C16H15N3O8/c20-8-3-1-5-11(21)25-14-17-15-19-16(18-14)27-13(23)7-10-24-9-4-2-6-12(22)26-15/h1-2,5-7,10,20H,3-4,8-9H2
InChIKeyXGNAQVXXOSCFCW-UHFFFAOYSA-N
MW377.31 g/mol
LogP0.02
Rot. Bonds4

About (3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate

(3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate (PubChem CID 71114844) has the molecular formula C16H15N3O8 and a molecular weight of 377.31 g/mol. Its IUPAC name is (3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate.

Molecular Properties

Compound Name(3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate
PubChem CID71114844
Molecular FormulaC16H15N3O8
Molecular Weight377.31 g/mol
Exact Mass377.09
IUPAC Name(3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate
SMILESO=C(C=CCCO)Oc1nc2nc(n1)OC(=O)C=COCCC=CC(=O)O2
InChIInChI=1S/C16H15N3O8/c20-8-3-1-5-11(21)25-14-17-15-19-16(18-14)27-13(23)7-10-24-9-4-2-6-12(22)26-15/h1-2,5-7,10,20H,3-4,8-9H2
InChIKeyXGNAQVXXOSCFCW-UHFFFAOYSA-N
XLogP0.02
TPSA147.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.31
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate?
The IUPAC name of (3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate (CID 71114844) is (3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate.
What is the SMILES notation for (3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate?
The canonical SMILES for (3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate is O=C(C=CCCO)Oc1nc2nc(n1)OC(=O)C=COCCC=CC(=O)O2.
What is the InChIKey of (3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate?
The InChIKey is XGNAQVXXOSCFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O8/c20-8-3-1-5-11(21)25-14-17-15-19-16(18-14)27-13(23)7-10-24-9-4-2-6-12(22)26-15/h1-2,5-7,10,20H,3-4,8-9H2.
What are the key properties of (3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate?
(3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate has a molecular weight of 377.31 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3,11-dioxo-2,6,12-trioxa-14,16,17-triazabicyclo[11.3.1]heptadeca-1(16),4,9,13(17),14-pentaen-15-yl) 5-hydroxypent-2-enoate is sourced from PubChem (CID 71114844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).