7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C28H29N3O5 — CID 87971510

IUPAC7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC=CC=CC(=O)N1CCc2ccc(OCCc3nc(-c4ccc(N)cc4)oc3C)cc2C1C(=O)O
InChIInChI=1S/C28H29N3O5/c1-3-4-5-6-25(32)31-15-13-19-9-12-22(17-23(19)26(31)28(33)34)35-16-14-24-18(2)36-27(30-24)20-7-10-21(29)11-8-20/h3-12,17,26H,13-16,29H2,1-2H3,(H,33,34)
InChIKeyHZPFUYPLCXKCRP-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.50
Rot. Bonds8

About 7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 87971510) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID87971510
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC=CC=CC(=O)N1CCc2ccc(OCCc3nc(-c4ccc(N)cc4)oc3C)cc2C1C(=O)O
InChIInChI=1S/C28H29N3O5/c1-3-4-5-6-25(32)31-15-13-19-9-12-22(17-23(19)26(31)28(33)34)35-16-14-24-18(2)36-27(30-24)20-7-10-21(29)11-8-20/h3-12,17,26H,13-16,29H2,1-2H3,(H,33,34)
InChIKeyHZPFUYPLCXKCRP-UHFFFAOYSA-N
XLogP4.50
TPSA118.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;2-methylpropan-2-amine
CID 87972106
7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid;2-methylpropan-2-amine
CID 87971595
2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 87971452
7-[2-[2-(2-cyclohexylethenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 72831427
2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-(2-thiophen-2-ylethenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 91410058
2-hexa-2,4-dienoyl-7-[2-[5-methyl-2-[1-(1-methylcyclohexyl)ethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 87677446
(3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 91460654
2-benzoyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505234
7-[2-[2-(5-tert-butylsulfanylpent-1-enyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 91231651
7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-pent-4-enoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 18505204
2-hexa-2,4-dienoyl-7-[2-(2-hex-1-enyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 90898387
2-hexa-2,4-dienoyl-7-[2-[2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 87676946

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 87971510) is 7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC=CC=CC(=O)N1CCc2ccc(OCCc3nc(-c4ccc(N)cc4)oc3C)cc2C1C(=O)O.
What is the InChIKey of 7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is HZPFUYPLCXKCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-3-4-5-6-25(32)31-15-13-19-9-12-22(17-23(19)26(31)28(33)34)35-16-14-24-18(2)36-27(30-24)20-7-10-21(29)11-8-20/h3-12,17,26H,13-16,29H2,1-2H3,(H,33,34).
What are the key properties of 7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(4-aminophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-hexa-2,4-dienoyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 87971510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).