2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid

C20H24N4O5 — CID 177153339

IUPAC2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2ccc(N3CCOCC3)cc2/C1=C\C
InChIInChI=1S/C20H24N4O5/c1-3-16-15-11-13(23-7-9-29-10-8-23)5-6-14(15)19(27)18(24(16)22-4-2)20(28)21-12-17(25)26/h3-6,11,27H,7-10,12H2,1-2H3,(H,21,28)(H,25,26)/b16-3+,22-4-
InChIKeyAFRUGJPUGLEKBZ-OQBVTLKNSA-N
MW400.44 g/mol
LogP1.63
Rot. Bonds5

About 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid

2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 177153339) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID177153339
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2ccc(N3CCOCC3)cc2/C1=C\C
InChIInChI=1S/C20H24N4O5/c1-3-16-15-11-13(23-7-9-29-10-8-23)5-6-14(15)19(27)18(24(16)22-4-2)20(28)21-12-17(25)26/h3-6,11,27H,7-10,12H2,1-2H3,(H,21,28)(H,25,26)/b16-3+,22-4-
InChIKeyAFRUGJPUGLEKBZ-OQBVTLKNSA-N
XLogP1.63
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid (CID 177153339) is 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid is C/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2ccc(N3CCOCC3)cc2/C1=C\C.
What is the InChIKey of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is AFRUGJPUGLEKBZ-OQBVTLKNSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-3-16-15-11-13(23-7-9-29-10-8-23)5-6-14(15)19(27)18(24(16)22-4-2)20(28)21-12-17(25)26/h3-6,11,27H,7-10,12H2,1-2H3,(H,21,28)(H,25,26)/b16-3+,22-4-.
What are the key properties of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid?
2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 400.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 177153339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).