methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate

C19H23N3O4 — CID 177153482

IUPACmethyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate
SMILESC/C=N\N1C(C(=O)OC)=C(O)c2ccc(N3CCOCC3)cc2/C1=C\C
InChIInChI=1S/C19H23N3O4/c1-4-16-15-12-13(21-8-10-26-11-9-21)6-7-14(15)18(23)17(19(24)25-3)22(16)20-5-2/h4-7,12,23H,8-11H2,1-3H3/b16-4+,20-5-
InChIKeyLVZCDDSRJJXJLK-SYAUJGBXSA-N
MW357.41 g/mol
LogP2.60
Rot. Bonds3

About methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate

methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate (PubChem CID 177153482) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate
PubChem CID177153482
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namemethyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate
SMILESC/C=N\N1C(C(=O)OC)=C(O)c2ccc(N3CCOCC3)cc2/C1=C\C
InChIInChI=1S/C19H23N3O4/c1-4-16-15-12-13(21-8-10-26-11-9-21)6-7-14(15)18(23)17(19(24)25-3)22(16)20-5-2/h4-7,12,23H,8-11H2,1-3H3/b16-4+,20-5-
InChIKeyLVZCDDSRJJXJLK-SYAUJGBXSA-N
XLogP2.60
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
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 methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate?
The IUPAC name of methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate (CID 177153482) is methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate?
The canonical SMILES for methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate is C/C=N\N1C(C(=O)OC)=C(O)c2ccc(N3CCOCC3)cc2/C1=C\C.
What is the InChIKey of methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate?
The InChIKey is LVZCDDSRJJXJLK-SYAUJGBXSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-4-16-15-12-13(21-8-10-26-11-9-21)6-7-14(15)18(23)17(19(24)25-3)22(16)20-5-2/h4-7,12,23H,8-11H2,1-3H3/b16-4+,20-5-.
What are the key properties of methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate?
methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-morpholin-4-ylisoquinoline-3-carboxylate is sourced from PubChem (CID 177153482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).