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

C28H34N2O5 — CID 10277374

About (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-hex-1-enyl]-5-methyl-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)-hex-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10277374) 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)-hex-1-enyl]-5-methyl-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)-hex-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 10277374
• 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)-hex-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCCC)oc3C)ccc2C[C@H]1C(=O)O
• InChI: InChI=1S/C28H34N2O5/c1-4-6-8-10-11-26-29-24(20(3)35-26)15-16-34-23-14-13-21-18-25(28(32)33)30(19-22(21)17-23)27(31)12-9-7-5-2/h5,7,9-14,17,25H,4,6,8,15-16,18-19H2,1-3H3,(H,32,33)/b7-5+,11-10+,12-9+/t25-/m0/s1
• InChIKey: KZUHTKBOEWJJMD-KEPFUSEFSA-N
• XLogP: 5.28
• 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	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-hex-1-enyl]-5-methyl-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)-hex-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10277374) is (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-hex-1-enyl]-5-methyl-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)-hex-1-enyl]-5-methyl-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)-hex-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCCC)oc3C)ccc2C[C@H]1C(=O)O.

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

The InChIKey is KZUHTKBOEWJJMD-KEPFUSEFSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-4-6-8-10-11-26-29-24(20(3)35-26)15-16-34-23-14-13-21-18-25(28(32)33)30(19-22(21)17-23)27(31)12-9-7-5-2/h5,7,9-14,17,25H,4,6,8,15-16,18-19H2,1-3H3,(H,32,33)/b7-5+,11-10+,12-9+/t25-/m0/s1.

What are the key properties of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[2-[(E)-hex-1-enyl]-5-methyl-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)-hex-1-enyl]-5-methyl-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 5.28, 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)-hex-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10277374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).