2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid

C20H21N3O5 — CID 177154077

IUPAC2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1Cc2c(OC3=CCCC=C3)cccc2C(O)=C1C(=O)NCC(=O)O
InChIInChI=1S/C20H21N3O5/c1-2-22-23-12-15-14(19(26)18(23)20(27)21-11-17(24)25)9-6-10-16(15)28-13-7-4-3-5-8-13/h2,4,6-10,26H,3,5,11-12H2,1H3,(H,21,27)(H,24,25)/b22-2-
InChIKeyWJRGWKQMWJENAQ-KJDXXRKVSA-N
MW383.40 g/mol
LogP2.55
Rot. Bonds6

About 2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid

2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 177154077) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID177154077
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESC/C=N\N1Cc2c(OC3=CCCC=C3)cccc2C(O)=C1C(=O)NCC(=O)O
InChIInChI=1S/C20H21N3O5/c1-2-22-23-12-15-14(19(26)18(23)20(27)21-11-17(24)25)9-6-10-16(15)28-13-7-4-3-5-8-13/h2,4,6-10,26H,3,5,11-12H2,1H3,(H,21,27)(H,24,25)/b22-2-
InChIKeyWJRGWKQMWJENAQ-KJDXXRKVSA-N
XLogP2.55
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[8-(3,5-difluorophenyl)-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 177154210
methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177154162
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
methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-piperidin-1-yl-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177153411
but-1-yne;methyl 2-[[8-cyclopropyl-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177153752
2-[[(1E)-8-cyclopropyl-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 177153259
acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane
CID 177153943
but-1-yne;ethane;methyl 2-[[6-[(Z)-ethylideneamino]-4-hydroxy-7H-furo[2,3-c]pyridine-5-carbonyl]amino]acetate
CID 177153992
2-[[1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenylisoquinoline-3-carbonyl]amino]acetic acid
CID 177153780
2-(cyclohexa-1,5-diene-1-carbonylamino)acetic acid
CID 54330451
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

Frequently Asked Questions

What is the IUPAC name of 2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid (CID 177154077) is 2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid is C/C=N\N1Cc2c(OC3=CCCC=C3)cccc2C(O)=C1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is WJRGWKQMWJENAQ-KJDXXRKVSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-2-22-23-12-15-14(19(26)18(23)20(27)21-11-17(24)25)9-6-10-16(15)28-13-7-4-3-5-8-13/h2,4,6-10,26H,3,5,11-12H2,1H3,(H,21,27)(H,24,25)/b22-2-.
What are the key properties of 2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid?
2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 383.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-cyclohexa-1,5-dien-1-yloxy-2-[(Z)-ethylideneamino]-4-hydroxy-1H-isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 177154077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).