(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C28H34N2O5 — CID 10299366

About (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10299366) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 10299366
• Molecular Formula: C28H34N2O5
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.25
• IUPAC Name: (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: C/C=C/C=C/C(=O)N1Cc2cc(OCCc3coc(/C=C/CCC(C)C)n3)ccc2C[C@H]1C(=O)O
• InChI: InChI=1S/C28H34N2O5/c1-4-5-6-11-27(31)30-18-22-16-24(13-12-21(22)17-25(30)28(32)33)34-15-14-23-19-35-26(29-23)10-8-7-9-20(2)3/h4-6,8,10-13,16,19-20,25H,7,9,14-15,17-18H2,1-3H3,(H,32,33)/b5-4+,10-8+,11-6+/t25-/m0/s1
• InChIKey: SAPXSAKXCAURCF-OKQADQEBSA-N
• XLogP: 5.22
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10299366) is (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C/C=C/C=C/C(=O)N1Cc2cc(OCCc3coc(/C=C/CCC(C)C)n3)ccc2C[C@H]1C(=O)O.

What is the InChIKey of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is SAPXSAKXCAURCF-OKQADQEBSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-4-5-6-11-27(31)30-18-22-16-24(13-12-21(22)17-25(30)28(32)33)34-15-14-23-19-35-26(29-23)10-8-7-9-20(2)3/h4-6,8,10-13,16,19-20,25H,7,9,14-15,17-18H2,1-3H3,(H,32,33)/b5-4+,10-8+,11-6+/t25-/m0/s1.

What are the key properties of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10299366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).