but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate

C19H27N3O5 — CID 177153992

IUPACbut-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate
SMILESC#CCC.C/C=N\N1Cc2occc2C(O)=C1C(=O)NCC(=O)OC.CC
InChIInChI=1S/C13H15N3O5.C4H6.C2H6/c1-3-15-16-7-9-8(4-5-21-9)12(18)11(16)13(19)14-6-10(17)20-2;1-3-4-2;1-2/h3-5,18H,6-7H2,1-2H3,(H,14,19);1H,4H2,2H3;1-2H3/b15-3-;;
InChIKeyJGLLCBGJRKLFIG-KMGTVLMWSA-N
MW377.44 g/mol
LogP2.67
Rot. Bonds4

About but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate

but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate (PubChem CID 177153992) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namebut-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate
PubChem CID177153992
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Namebut-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate
SMILESC#CCC.C/C=N\N1Cc2occc2C(O)=C1C(=O)NCC(=O)OC.CC
InChIInChI=1S/C13H15N3O5.C4H6.C2H6/c1-3-15-16-7-9-8(4-5-21-9)12(18)11(16)13(19)14-6-10(17)20-2;1-3-4-2;1-2/h3-5,18H,6-7H2,1-2H3,(H,14,19);1H,4H2,2H3;1-2H3/b15-3-;;
InChIKeyJGLLCBGJRKLFIG-KMGTVLMWSA-N
XLogP2.67
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate?
The IUPAC name of but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate (CID 177153992) is but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate.
What is the SMILES notation for but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate?
The canonical SMILES for but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate is C#CCC.C/C=N\N1Cc2occc2C(O)=C1C(=O)NCC(=O)OC.CC.
What is the InChIKey of but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate?
The InChIKey is JGLLCBGJRKLFIG-KMGTVLMWSA-N. The full InChI is InChI=1S/C13H15N3O5.C4H6.C2H6/c1-3-15-16-7-9-8(4-5-21-9)12(18)11(16)13(19)14-6-10(17)20-2;1-3-4-2;1-2/h3-5,18H,6-7H2,1-2H3,(H,14,19);1H,4H2,2H3;1-2H3/b15-3-;;.
What are the key properties of but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate?
but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate has a molecular weight of 377.44 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate is sourced from PubChem (CID 177153992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).