methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate

C16H22N4O3 — CID 154793765

IUPACmethyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)C1CCc2nnc(C3CC3)n2C1
InChIInChI=1S/C16H22N4O3/c1-23-14(21)4-2-3-9-17-16(22)12-7-8-13-18-19-15(11-5-6-11)20(13)10-12/h2,4,11-12H,3,5-10H2,1H3,(H,17,22)/b4-2+
InChIKeyDLKQOERFDWSNTF-DUXPYHPUSA-N
MW318.38 g/mol
LogP0.95
Rot. Bonds6

About methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate

methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate (PubChem CID 154793765) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate
PubChem CID154793765
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Namemethyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)C1CCc2nnc(C3CC3)n2C1
InChIInChI=1S/C16H22N4O3/c1-23-14(21)4-2-3-9-17-16(22)12-7-8-13-18-19-15(11-5-6-11)20(13)10-12/h2,4,11-12H,3,5-10H2,1H3,(H,17,22)/b4-2+
InChIKeyDLKQOERFDWSNTF-DUXPYHPUSA-N
XLogP0.95
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate (CID 154793765) is methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate is COC(=O)/C=C/CCNC(=O)C1CCc2nnc(C3CC3)n2C1.
What is the InChIKey of methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate?
The InChIKey is DLKQOERFDWSNTF-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-23-14(21)4-2-3-9-17-16(22)12-7-8-13-18-19-15(11-5-6-11)20(13)10-12/h2,4,11-12H,3,5-10H2,1H3,(H,17,22)/b4-2+.
What are the key properties of methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate?
methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate has a molecular weight of 318.38 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate is sourced from PubChem (CID 154793765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).