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

C22H27N3O4 — CID 177153752

IUPACbut-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESC#CCC.C/C=N\N1Cc2c(cccc2C2CC2)C(O)=C1C(=O)NCC(=O)OC
InChIInChI=1S/C18H21N3O4.C4H6/c1-3-20-21-10-14-12(11-7-8-11)5-4-6-13(14)17(23)16(21)18(24)19-9-15(22)25-2;1-3-4-2/h3-6,11,23H,7-10H2,1-2H3,(H,19,24);1H,4H2,2H3/b20-3-;
InChIKeyNIMSJLYDBNIWAR-YXZUUGGESA-N
MW397.48 g/mol
LogP2.93
Rot. Bonds5

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

but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate (PubChem CID 177153752) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namebut-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate
PubChem CID177153752
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namebut-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESC#CCC.C/C=N\N1Cc2c(cccc2C2CC2)C(O)=C1C(=O)NCC(=O)OC
InChIInChI=1S/C18H21N3O4.C4H6/c1-3-20-21-10-14-12(11-7-8-11)5-4-6-13(14)17(23)16(21)18(24)19-9-15(22)25-2;1-3-4-2/h3-6,11,23H,7-10H2,1-2H3,(H,19,24);1H,4H2,2H3/b20-3-;
InChIKeyNIMSJLYDBNIWAR-YXZUUGGESA-N
XLogP2.93
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177154248
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-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 177154095
2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 177153259
methyl 2-[(2,6-dihydroxybenzoyl)amino]acetate
CID 103890198
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-cyclopropylphenyl)methylamino]acetate
CID 79978808
methyl 2-[(4-cyclopentylbenzoyl)amino]acetate
CID 110487395
methyl 2-[[2-(2-methoxyethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclohexane]-4-carbonyl]amino]acetate
CID 42651557

Frequently Asked Questions

What is the IUPAC name of but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate (CID 177153752) is but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate is C#CCC.C/C=N\N1Cc2c(cccc2C2CC2)C(O)=C1C(=O)NCC(=O)OC.
What is the InChIKey of but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate?
The InChIKey is NIMSJLYDBNIWAR-YXZUUGGESA-N. The full InChI is InChI=1S/C18H21N3O4.C4H6/c1-3-20-21-10-14-12(11-7-8-11)5-4-6-13(14)17(23)16(21)18(24)19-9-15(22)25-2;1-3-4-2/h3-6,11,23H,7-10H2,1-2H3,(H,19,24);1H,4H2,2H3/b20-3-;.
What are the key properties of but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate?
but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate has a molecular weight of 397.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 177153752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).