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

C22H21N3O4 — CID 177153780

IUPAC2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid
SMILESCC=C1c2cc(-c3ccccc3)ccc2C(O)=C(C(=O)NCC(=O)O)N1/N=C\C
InChIInChI=1S/C22H21N3O4/c1-3-18-17-12-15(14-8-6-5-7-9-14)10-11-16(17)21(28)20(25(18)24-4-2)22(29)23-13-19(26)27/h3-12,28H,13H2,1-2H3,(H,23,29)(H,26,27)/b18-3?,24-4-
InChIKeyCSHIOVZNFIIYBD-WWBSFCGBSA-N
MW391.43 g/mol
LogP3.46
Rot. Bonds5

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

2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 177153780) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID177153780
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid
SMILESCC=C1c2cc(-c3ccccc3)ccc2C(O)=C(C(=O)NCC(=O)O)N1/N=C\C
InChIInChI=1S/C22H21N3O4/c1-3-18-17-12-15(14-8-6-5-7-9-14)10-11-16(17)21(28)20(25(18)24-4-2)22(29)23-13-19(26)27/h3-12,28H,13H2,1-2H3,(H,23,29)(H,26,27)/b18-3?,24-4-
InChIKeyCSHIOVZNFIIYBD-WWBSFCGBSA-N
XLogP3.46
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 177153259
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
2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 177154210
ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate
CID 177154022
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
2-[[4-[3-(propan-2-ylcarbamoylamino)phenyl]benzoyl]amino]acetic acid
CID 22092707
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623
2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
CID 137320896
2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 177154077
2-[[4-[3-(3,3,3-trifluoropropylcarbamoylamino)phenyl]benzoyl]amino]acetic acid
CID 22092703

Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid (CID 177153780) is 2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid is CC=C1c2cc(-c3ccccc3)ccc2C(O)=C(C(=O)NCC(=O)O)N1/N=C\C.
What is the InChIKey of 2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is CSHIOVZNFIIYBD-WWBSFCGBSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-18-17-12-15(14-8-6-5-7-9-14)10-11-16(17)21(28)20(25(18)24-4-2)22(29)23-13-19(26)27/h3-12,28H,13H2,1-2H3,(H,23,29)(H,26,27)/b18-3?,24-4-.
What are the key properties of 2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 391.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 177153780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).