(E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate

C63H64N6O4 — CID 162071036

About (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate

(E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate (PubChem CID 162071036) has the molecular formula C63H64N6O4 and a molecular weight of 969.24 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
• PubChem CID: 162071036
• Molecular Formula: C63H64N6O4
• Molecular Weight: 969.24 g/mol
• Exact Mass: 968.50
• IUPAC Name: (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate
• SMILES: CCc1ccc(N2C(C)Cc3cc(-c4cnn(C)c4)ccc3C2c2ccc(/C=C/C(=O)O)cc2)cc1.CCc1ccc(N2C(C)Cc3cc(-c4cnn(C)c4)ccc3C2c2ccc(/C=C/C(=O)OC)cc2)cc1
• InChI: InChI=1S/C32H33N3O2.C31H31N3O2/c1-5-23-8-14-29(15-9-23)35-22(2)18-27-19-26(28-20-33-34(3)21-28)13-16-30(27)32(35)25-11-6-24(7-12-25)10-17-31(36)37-4;1-4-22-7-13-28(14-8-22)34-21(2)17-26-18-25(27-19-32-33(3)20-27)12-15-29(26)31(34)24-10-5-23(6-11-24)9-16-30(35)36/h6-17,19-22,32H,5,18H2,1-4H3;5-16,18-21,31H,4,17H2,1-3H3,(H,35,36)/b17-10+;16-9+
• InChIKey: ZBBUQQUOSDGGAF-RDSNTTPMSA-N
• XLogP: 12.66
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.24
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate?

The IUPAC name of (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate (CID 162071036) is (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate.

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

The canonical SMILES for (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate is CCc1ccc(N2C(C)Cc3cc(-c4cnn(C)c4)ccc3C2c2ccc(/C=C/C(=O)O)cc2)cc1.CCc1ccc(N2C(C)Cc3cc(-c4cnn(C)c4)ccc3C2c2ccc(/C=C/C(=O)OC)cc2)cc1.

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

The InChIKey is ZBBUQQUOSDGGAF-RDSNTTPMSA-N. The full InChI is InChI=1S/C32H33N3O2.C31H31N3O2/c1-5-23-8-14-29(15-9-23)35-22(2)18-27-19-26(28-20-33-34(3)21-28)13-16-30(27)32(35)25-11-6-24(7-12-25)10-17-31(36)37-4;1-4-22-7-13-28(14-8-22)34-21(2)17-26-18-25(27-19-32-33(3)20-27)12-15-29(26)31(34)24-10-5-23(6-11-24)9-16-30(35)36/h6-17,19-22,32H,5,18H2,1-4H3;5-16,18-21,31H,4,17H2,1-3H3,(H,35,36)/b17-10+;16-9+.

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

(E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate has a molecular weight of 969.24 g/mol, XLogP of 12.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[2-(4-ethylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 162071036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).