7-[2-[2-(4-aminophenyl)-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

C32H40N4O5 — CID 87972106

About 7-[2-[2-(4-aminophenyl)-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-(4-aminophenyl)-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 87972106) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is 7-[2-[2-(4-aminophenyl)-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-(4-aminophenyl)-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: 87972106
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: 7-[2-[2-(4-aminophenyl)-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(-c4ccc(N)cc4)oc3C)cc2C1C(=O)O
• InChI: InChI=1S/C28H29N3O5.C4H11N/c1-3-4-5-6-25(32)31-15-13-19-9-12-22(17-23(19)26(31)28(33)34)35-16-14-24-18(2)36-27(30-24)20-7-10-21(29)11-8-20;1-4(2,3)5/h3-12,17,26H,13-16,29H2,1-2H3,(H,33,34);5H2,1-3H3
• InChIKey: JNALBSAFQFIWNW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 144.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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 7-[2-[2-(4-aminophenyl)-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-(4-aminophenyl)-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 87972106) is 7-[2-[2-(4-aminophenyl)-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-(4-aminophenyl)-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-(4-aminophenyl)-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(-c4ccc(N)cc4)oc3C)cc2C1C(=O)O.

What is the InChIKey of 7-[2-[2-(4-aminophenyl)-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 JNALBSAFQFIWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5.C4H11N/c1-3-4-5-6-25(32)31-15-13-19-9-12-22(17-23(19)26(31)28(33)34)35-16-14-24-18(2)36-27(30-24)20-7-10-21(29)11-8-20;1-4(2,3)5/h3-12,17,26H,13-16,29H2,1-2H3,(H,33,34);5H2,1-3H3.

What are the key properties of 7-[2-[2-(4-aminophenyl)-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-(4-aminophenyl)-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 560.70 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-(4-aminophenyl)-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 87972106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).