(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;ethanol

C18H21N3O9 — CID 71114843

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;ethanol
SMILESCCO.O=C(C=CCCO)Oc1nc2nc(n1)OC(=O)C=COCCC=CC(=O)O2
InChIInChI=1S/C16H15N3O8.C2H6O/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;1-2-3/h1-2,5-7,10,20H,3-4,8-9H2;3H,2H2,1H3
InChIKeyCZAJFSLQTYCQAC-UHFFFAOYSA-N
MW423.38 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;ethanol

(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;ethanol (PubChem CID 71114843) has the molecular formula C18H21N3O9 and a molecular weight of 423.38 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;ethanol.

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;ethanol
PubChem CID71114843
Molecular FormulaC18H21N3O9
Molecular Weight423.38 g/mol
Exact Mass423.13
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;ethanol
SMILESCCO.O=C(C=CCCO)Oc1nc2nc(n1)OC(=O)C=COCCC=CC(=O)O2
InChIInChI=1S/C16H15N3O8.C2H6O/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;1-2-3/h1-2,5-7,10,20H,3-4,8-9H2;3H,2H2,1H3
InChIKeyCZAJFSLQTYCQAC-UHFFFAOYSA-N
XLogP0.02
TPSA167.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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;ethanol 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;ethanol?
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;ethanol (CID 71114843) 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;ethanol.
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;ethanol?
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;ethanol is CCO.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;ethanol?
The InChIKey is CZAJFSLQTYCQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O8.C2H6O/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;1-2-3/h1-2,5-7,10,20H,3-4,8-9H2;3H,2H2,1H3.
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;ethanol?
(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;ethanol has a molecular weight of 423.38 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 12 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;ethanol is sourced from PubChem (CID 71114843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).