(E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

C₃₂H₃₀N₂O₂S — CID 129312325

About (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 129312325) has the molecular formula C₃₂H₃₀N₂O₂S and a molecular weight of 506.67 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 129312325
• Molecular Formula: C₃₂H₃₀N₂O₂S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.20
• IUPAC Name: (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
• SMILES: Cc1ncc(-c2ccc3c(c2)CC(C)N(c2ccc(C4CC4)cc2)C3c2ccc(/C=C/C(=O)O)cc2)s1
• InChI: InChI=1S/C32H30N2O2S/c1-20-17-27-18-26(30-19-33-21(2)37-30)12-15-29(27)32(25-6-3-22(4-7-25)5-16-31(35)36)34(20)28-13-10-24(11-14-28)23-8-9-23/h3-7,10-16,18-20,23,32H,8-9,17H2,1-2H3,(H,35,36)/b16-5+
• InChIKey: AXYWTWPPHJIPRD-FZSIALSZSA-N
• XLogP: 7.63
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 129312325) is (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is Cc1ncc(-c2ccc3c(c2)CC(C)N(c2ccc(C4CC4)cc2)C3c2ccc(/C=C/C(=O)O)cc2)s1.

What is the InChIKey of (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is AXYWTWPPHJIPRD-FZSIALSZSA-N. The full InChI is InChI=1S/C32H30N2O2S/c1-20-17-27-18-26(30-19-33-21(2)37-30)12-15-29(27)32(25-6-3-22(4-7-25)5-16-31(35)36)34(20)28-13-10-24(11-14-28)23-8-9-23/h3-7,10-16,18-20,23,32H,8-9,17H2,1-2H3,(H,35,36)/b16-5+.

What are the key properties of (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

(E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 506.67 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(2-methyl-1,3-thiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129312325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129312325 — identifiers, structure, computed properties (public domain)

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