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

C27H32N2O5 — CID 87676946

IUPAC2-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
SMILESCC=CC=CC(=O)N1CCc2ccc(OCCc3coc(/C=C/CC(C)C)n3)cc2C1C(=O)O
InChIInChI=1S/C27H32N2O5/c1-4-5-6-10-25(30)29-15-13-20-11-12-22(17-23(20)26(29)27(31)32)33-16-14-21-18-34-24(28-21)9-7-8-19(2)3/h4-7,9-12,17-19,26H,8,13-16H2,1-3H3,(H,31,32)/b5-4?,9-7+,10-6?
InChIKeyMAWAUSZVHJNTNF-MODRRSEUSA-N
MW464.56 g/mol
LogP5.00
Rot. Bonds10

About 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

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 (PubChem CID 87676946) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID87676946
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name2-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
SMILESCC=CC=CC(=O)N1CCc2ccc(OCCc3coc(/C=C/CC(C)C)n3)cc2C1C(=O)O
InChIInChI=1S/C27H32N2O5/c1-4-5-6-10-25(30)29-15-13-20-11-12-22(17-23(20)26(29)27(31)32)33-16-14-21-18-34-24(28-21)9-7-8-19(2)3/h4-7,9-12,17-19,26H,8,13-16H2,1-3H3,(H,31,32)/b5-4?,9-7+,10-6?
InChIKeyMAWAUSZVHJNTNF-MODRRSEUSA-N
XLogP5.00
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-(5-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)-2-(propoxycarbonyl)-1,2,3,4-tetrahydroisoquinolin-8-yl)propanoic acid
CID 11317867
3-(5-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)-2-((prop-2-ynyloxy)carbonyl)-1,2,3,4-tetrahydroisoquinolin-8-yl)propanoic acid
CID 44420565
3-(2-(Isobutoxycarbonyl)-5-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)-1,2,3,4-tetrahydroisoquinolin-8-yl)propanoic acid
CID 44420566
3-[[3-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)piperidine-4-carboxylic acid
CID 44449127
3-[[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)piperidine-4-carboxylic acid
CID 44449163
(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 56949708
(3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 57391787
(3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 57393470
(3S)-7-[2-[2-[(E)-3-ethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 57393517
(3S)-2-[(E)-hex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 57395191
(3S)-2-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 57395193
(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 57395238

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC=CC=CC(=O)N1CCc2ccc(OCCc3coc(/C=C/CC(C)C)n3)cc2C1C(=O)O.
What is the InChIKey of 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?
The InChIKey is MAWAUSZVHJNTNF-MODRRSEUSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-4-5-6-10-25(30)29-15-13-20-11-12-22(17-23(20)26(29)27(31)32)33-16-14-21-18-34-24(28-21)9-7-8-19(2)3/h4-7,9-12,17-19,26H,8,13-16H2,1-3H3,(H,31,32)/b5-4?,9-7+,10-6?.
What are the key properties of 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?
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 has a molecular weight of 464.56 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87676946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).