(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid

C13H15N3O3 — CID 59332871

IUPAC(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid
SMILESCN1Cc2cc(/C=C/C(=O)O)cnc2NCCC1=O
InChIInChI=1S/C13H15N3O3/c1-16-8-10-6-9(2-3-12(18)19)7-15-13(10)14-5-4-11(16)17/h2-3,6-7H,4-5,8H2,1H3,(H,14,15)(H,18,19)/b3-2+
InChIKeyQNOHBYQUJIPJSM-NSCUHMNNSA-N
MW261.28 g/mol
LogP0.95
Rot. Bonds2

About (E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid

(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid (PubChem CID 59332871) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid
PubChem CID59332871
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid
SMILESCN1Cc2cc(/C=C/C(=O)O)cnc2NCCC1=O
InChIInChI=1S/C13H15N3O3/c1-16-8-10-6-9(2-3-12(18)19)7-15-13(10)14-5-4-11(16)17/h2-3,6-7H,4-5,8H2,1H3,(H,14,15)(H,18,19)/b3-2+
InChIKeyQNOHBYQUJIPJSM-NSCUHMNNSA-N
XLogP0.95
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid (CID 59332871) is (E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid is CN1Cc2cc(/C=C/C(=O)O)cnc2NCCC1=O.
What is the InChIKey of (E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid?
The InChIKey is QNOHBYQUJIPJSM-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-16-8-10-6-9(2-3-12(18)19)7-15-13(10)14-5-4-11(16)17/h2-3,6-7H,4-5,8H2,1H3,(H,14,15)(H,18,19)/b3-2+.
What are the key properties of (E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid?
(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid is sourced from PubChem (CID 59332871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).