2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid

C18H22N4O5 — CID 177154095

IUPAC2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1Cc2c(cccc2N2CCOCC2)C(O)=C1C(=O)NCC(=O)O
InChIInChI=1S/C18H22N4O5/c1-2-20-22-11-13-12(17(25)16(22)18(26)19-10-15(23)24)4-3-5-14(13)21-6-8-27-9-7-21/h2-5,25H,6-11H2,1H3,(H,19,26)(H,23,24)/b20-2-
InChIKeyIQRXYXWTBBSHCN-HPXVKFQKSA-N
MW374.40 g/mol
LogP0.77
Rot. Bonds5

About 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid

2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 177154095) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID177154095
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1Cc2c(cccc2N2CCOCC2)C(O)=C1C(=O)NCC(=O)O
InChIInChI=1S/C18H22N4O5/c1-2-20-22-11-13-12(17(25)16(22)18(26)19-10-15(23)24)4-3-5-14(13)21-6-8-27-9-7-21/h2-5,25H,6-11H2,1H3,(H,19,26)(H,23,24)/b20-2-
InChIKeyIQRXYXWTBBSHCN-HPXVKFQKSA-N
XLogP0.77
TPSA114.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177154162
2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 177153259
2-[(3-fluoro-4-morpholin-4-ylbenzoyl)amino]acetic acid
CID 119350129
2-[(4-hydroxy-1-methyl-6-morpholin-4-yl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 67086264
but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate
CID 177153992
3-[(2-morpholin-4-ylbenzoyl)amino]propanoic acid
CID 119350882
2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]acetic acid
CID 24691198
2-[[(1E)-8-[(1Z)-1-amino-3-methylbuta-1,3-dienyl]-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid;methanamine;toluene
CID 177153298
4-[[(2-chloro-6-morpholin-4-ylphenyl)methylamino]methyl]benzoic acid
CID 122036032
2-morpholin-4-ylbenzohydrazide
CID 7148386
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ylphenyl)butanamide
CID 5174194
2-bromo-N-(2-morpholin-4-ylphenyl)acetamide
CID 60650852

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid (CID 177154095) is 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid is C/C=N\N1Cc2c(cccc2N2CCOCC2)C(O)=C1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is IQRXYXWTBBSHCN-HPXVKFQKSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-2-20-22-11-13-12(17(25)16(22)18(26)19-10-15(23)24)4-3-5-14(13)21-6-8-27-9-7-21/h2-5,25H,6-11H2,1H3,(H,19,26)(H,23,24)/b20-2-.
What are the key properties of 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid?
2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 374.40 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-morpholin-4-yl-1H-isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 177154095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).