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

C33H39N3O7 — CID 87971595

About 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

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 (PubChem CID 87971595) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87971595
• Molecular Formula: C33H39N3O7
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.28
• IUPAC Name: 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
• SMILES: CC(C)(C)N.CC=CC=CC(=O)N1CCc2ccc(OCCc3nc(-c4ccc5c(c4)OCO5)oc3C)cc2C1C(=O)O
• InChI: InChI=1S/C29H28N2O7.C4H11N/c1-3-4-5-6-26(32)31-13-11-19-7-9-21(16-22(19)27(31)29(33)34)35-14-12-23-18(2)38-28(30-23)20-8-10-24-25(15-20)37-17-36-24;1-4(2,3)5/h3-10,15-16,27H,11-14,17H2,1-2H3,(H,33,34);5H2,1-3H3
• InChIKey: QBAMBLJQXUBYIJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 137.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)N.CC=CC=CC(=O)N1CCc2ccc(OCCc3nc(-c4ccc5c(c4)OCO5)oc3C)cc2C1C(=O)O.

What is the InChIKey of 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?

The InChIKey is QBAMBLJQXUBYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7.C4H11N/c1-3-4-5-6-26(32)31-13-11-19-7-9-21(16-22(19)27(31)29(33)34)35-14-12-23-18(2)38-28(30-23)20-8-10-24-25(15-20)37-17-36-24;1-4(2,3)5/h3-10,15-16,27H,11-14,17H2,1-2H3,(H,33,34);5H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 589.69 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 87971595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).