but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate

C24H26N4O4 — CID 177154248

IUPACbut-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESC#CCC.C/C=N\N1Cc2c(cccc2-c2ccccn2)C(O)=C1C(=O)NCC(=O)OC
InChIInChI=1S/C20H20N4O4.C4H6/c1-3-23-24-12-15-13(16-9-4-5-10-21-16)7-6-8-14(15)19(26)18(24)20(27)22-11-17(25)28-2;1-3-4-2/h3-10,26H,11-12H2,1-2H3,(H,22,27);1H,4H2,2H3/b23-3-;
InChIKeyQLMPPLVNIZCRBE-MVPMQIBZSA-N
MW434.50 g/mol
LogP3.12
Rot. Bonds5

About but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate

but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate (PubChem CID 177154248) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namebut-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate
PubChem CID177154248
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Namebut-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESC#CCC.C/C=N\N1Cc2c(cccc2-c2ccccn2)C(O)=C1C(=O)NCC(=O)OC
InChIInChI=1S/C20H20N4O4.C4H6/c1-3-23-24-12-15-13(16-9-4-5-10-21-16)7-6-8-14(15)19(26)18(24)20(27)22-11-17(25)28-2;1-3-4-2/h3-10,26H,11-12H2,1-2H3,(H,22,27);1H,4H2,2H3/b23-3-;
InChIKeyQLMPPLVNIZCRBE-MVPMQIBZSA-N
XLogP3.12
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.12
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'}

Analyze but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177153752
methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177153411
but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate
CID 177153992
methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177154162
2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(2-phenylethyl)-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 177153420
2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 177154095
methyl 2-(7-pyridin-2-ylbenzimidazol-1-yl)acetate
CID 91219008
methyl 2-[(3-hydroxy-5-pyridin-2-ylpyridine-2-carbonyl)amino]acetate;methyl 2-[(3-hydroxy-5-pyridin-3-ylpyridine-2-carbonyl)amino]acetate
CID 157422619
methyl 2-[[2-[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoyl]amino]acetate
CID 23855602
methyl 2-[(3-hydroxybenzoyl)amino]acetate
CID 578046
methyl 2-[(2-bromopyridine-3-carbonyl)amino]acetate
CID 103752231
methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 69080339

Frequently Asked Questions

What is the IUPAC name of but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate (CID 177154248) is but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate is C#CCC.C/C=N\N1Cc2c(cccc2-c2ccccn2)C(O)=C1C(=O)NCC(=O)OC.
What is the InChIKey of but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate?
The InChIKey is QLMPPLVNIZCRBE-MVPMQIBZSA-N. The full InChI is InChI=1S/C20H20N4O4.C4H6/c1-3-23-24-12-15-13(16-9-4-5-10-21-16)7-6-8-14(15)19(26)18(24)20(27)22-11-17(25)28-2;1-3-4-2/h3-10,26H,11-12H2,1-2H3,(H,22,27);1H,4H2,2H3/b23-3-;.
What are the key properties of but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate?
but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate has a molecular weight of 434.50 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 177154248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).