2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene

C24H27N3O4 — CID 177153672

IUPAC2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene
SMILESC/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2cccc(C)c2/C1=C\C.Cc1ccccc1
InChIInChI=1S/C17H19N3O4.C7H8/c1-4-12-14-10(3)7-6-8-11(14)16(23)15(20(12)19-5-2)17(24)18-9-13(21)22;1-7-5-3-2-4-6-7/h4-8,23H,9H2,1-3H3,(H,18,24)(H,21,22);2-6H,1H3/b12-4+,19-5-;
InChIKeyWGZIPSFTNAIXEB-CMQVCTIISA-N
MW421.50 g/mol
LogP4.10
Rot. Bonds4

About 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene

2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene (PubChem CID 177153672) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene.

Molecular Properties

Compound Name2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene
PubChem CID177153672
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene
SMILESC/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2cccc(C)c2/C1=C\C.Cc1ccccc1
InChIInChI=1S/C17H19N3O4.C7H8/c1-4-12-14-10(3)7-6-8-11(14)16(23)15(20(12)19-5-2)17(24)18-9-13(21)22;1-7-5-3-2-4-6-7/h4-8,23H,9H2,1-3H3,(H,18,24)(H,21,22);2-6H,1H3/b12-4+,19-5-;
InChIKeyWGZIPSFTNAIXEB-CMQVCTIISA-N
XLogP4.10
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene?
The IUPAC name of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene (CID 177153672) is 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene.
What is the SMILES notation for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene?
The canonical SMILES for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene is C/C=N\N1C(C(=O)NCC(=O)O)=C(O)c2cccc(C)c2/C1=C\C.Cc1ccccc1.
What is the InChIKey of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene?
The InChIKey is WGZIPSFTNAIXEB-CMQVCTIISA-N. The full InChI is InChI=1S/C17H19N3O4.C7H8/c1-4-12-14-10(3)7-6-8-11(14)16(23)15(20(12)19-5-2)17(24)18-9-13(21)22;1-7-5-3-2-4-6-7/h4-8,23H,9H2,1-3H3,(H,18,24)(H,21,22);2-6H,1H3/b12-4+,19-5-;.
What are the key properties of 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene?
2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene has a molecular weight of 421.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-8-methylisoquinoline-3-carbonyl]amino]acetic acid;toluene is sourced from PubChem (CID 177153672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).