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

C32H39N3O5 — CID 53349166

About (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine

(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine (PubChem CID 53349166) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine.

Molecular Properties

• Compound Name: (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
• PubChem CID: 53349166
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
• SMILES: C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
• InChI: InChI=1S/C28H28N2O5.C4H11N/c1-3-4-6-11-26(31)30-18-22-16-23(13-12-21(22)17-25(30)28(32)33)34-15-14-24-19(2)35-27(29-24)20-9-7-5-8-10-20;1-4(2,3)5/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,32,33);5H2,1-3H3/b4-3+,11-6+;/t25-;/m0./s1
• InChIKey: XHBTVHWSLFAARB-KAWIJMHWSA-N
• XLogP: 5.49
• TPSA: 118.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?

The IUPAC name of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine (CID 53349166) is (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine.

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

The canonical SMILES for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine is C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N.

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

The InChIKey is XHBTVHWSLFAARB-KAWIJMHWSA-N. The full InChI is InChI=1S/C28H28N2O5.C4H11N/c1-3-4-6-11-26(31)30-18-22-16-23(13-12-21(22)17-25(30)28(32)33)34-15-14-24-19(2)35-27(29-24)20-9-7-5-8-10-20;1-4(2,3)5/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,32,33);5H2,1-3H3/b4-3+,11-6+;/t25-;/m0./s1.

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

(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine has a molecular weight of 545.68 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine is sourced from PubChem (CID 53349166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).