(E)-3-[4-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

C32H33N3O2 — CID 135364337

About (E)-3-[4-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 135364337) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is (E)-3-[4-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 135364337
• Molecular Formula: C32H33N3O2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.26
• IUPAC Name: (E)-3-[4-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
• SMILES: CC(C)c1ccc(N2[C@@H](c3ccc(/C=C/C(=O)O)cc3)c3ccc(-c4cnn(C)c4)cc3C[C@@H]2C)cc1
• InChI: InChI=1S/C32H33N3O2/c1-21(2)24-10-13-29(14-11-24)35-22(3)17-27-18-26(28-19-33-34(4)20-28)12-15-30(27)32(35)25-8-5-23(6-9-25)7-16-31(36)37/h5-16,18-22,32H,17H2,1-4H3,(H,36,37)/b16-7+/t22-,32-/m0/s1
• InChIKey: GWPCOKBNQQPCGR-VVTQNLQGSA-N
• XLogP: 6.85
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	6.85
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-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 135364337) is (E)-3-[4-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is CC(C)c1ccc(N2[C@@H](c3ccc(/C=C/C(=O)O)cc3)c3ccc(-c4cnn(C)c4)cc3C[C@@H]2C)cc1.

What is the InChIKey of (E)-3-[4-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is GWPCOKBNQQPCGR-VVTQNLQGSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-21(2)24-10-13-29(14-11-24)35-22(3)17-27-18-26(28-19-33-34(4)20-28)12-15-30(27)32(35)25-8-5-23(6-9-25)7-16-31(36)37/h5-16,18-22,32H,17H2,1-4H3,(H,36,37)/b16-7+/t22-,32-/m0/s1.

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

(E)-3-[4-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 491.64 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(1S,3S)-3-methyl-6-(1-methylpyrazol-4-yl)-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135364337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).