(4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate

C19H21N3O8 — CID 71114887

IUPAC(4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate
SMILESCC(=CCCO)C(=O)Oc1nc2nc(n1)OC(=O)C(C)=COCCC=C(C)C(=O)O2
InChIInChI=1S/C19H21N3O8/c1-11(6-4-8-23)14(24)28-17-20-18-22-19(21-17)30-16(26)13(3)10-27-9-5-7-12(2)15(25)29-18/h6-7,10,23H,4-5,8-9H2,1-3H3
InChIKeyLYONTWHSBCQNIZ-UHFFFAOYSA-N
MW419.39 g/mol
LogP1.19
Rot. Bonds4

About (4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate

(4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate (PubChem CID 71114887) has the molecular formula C19H21N3O8 and a molecular weight of 419.39 g/mol. Its IUPAC name is (4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate.

Molecular Properties

Compound Name(4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate
PubChem CID71114887
Molecular FormulaC19H21N3O8
Molecular Weight419.39 g/mol
Exact Mass419.13
IUPAC Name(4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate
SMILESCC(=CCCO)C(=O)Oc1nc2nc(n1)OC(=O)C(C)=COCCC=C(C)C(=O)O2
InChIInChI=1S/C19H21N3O8/c1-11(6-4-8-23)14(24)28-17-20-18-22-19(21-17)30-16(26)13(3)10-27-9-5-7-12(2)15(25)29-18/h6-7,10,23H,4-5,8-9H2,1-3H3
InChIKeyLYONTWHSBCQNIZ-UHFFFAOYSA-N
XLogP1.19
TPSA147.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate?
The IUPAC name of (4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate (CID 71114887) is (4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate.
What is the SMILES notation for (4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate?
The canonical SMILES for (4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate is CC(=CCCO)C(=O)Oc1nc2nc(n1)OC(=O)C(C)=COCCC=C(C)C(=O)O2.
What is the InChIKey of (4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate?
The InChIKey is LYONTWHSBCQNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O8/c1-11(6-4-8-23)14(24)28-17-20-18-22-19(21-17)30-16(26)13(3)10-27-9-5-7-12(2)15(25)29-18/h6-7,10,23H,4-5,8-9H2,1-3H3.
What are the key properties of (4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate?
(4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate has a molecular weight of 419.39 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4,10-dimethyl-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-hydroxy-2-methylpent-2-enoate is sourced from PubChem (CID 71114887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).