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

C33H35N3O2 — CID 129312444

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

(E)-3-[4-[(1S,3S)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 129312444) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol. Its IUPAC name is (E)-3-[4-[(1S,3S)-6-(1-ethylpyrazol-4-yl)-3-methyl-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)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 129312444
• Molecular Formula: C33H35N3O2
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.27
• IUPAC Name: (E)-3-[4-[(1S,3S)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
• SMILES: CCn1cc(-c2ccc3c(c2)C[C@H](C)N(c2ccc(C(C)C)cc2)[C@H]3c2ccc(/C=C/C(=O)O)cc2)cn1
• InChI: InChI=1S/C33H35N3O2/c1-5-35-21-29(20-34-35)27-13-16-31-28(19-27)18-23(4)36(30-14-11-25(12-15-30)22(2)3)33(31)26-9-6-24(7-10-26)8-17-32(37)38/h6-17,19-23,33H,5,18H2,1-4H3,(H,37,38)/b17-8+/t23-,33-/m0/s1
• InChIKey: YLDNRJSPUQEOAH-JNXCFRMQSA-N
• XLogP: 7.33
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	7.33
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)-6-(1-ethylpyrazol-4-yl)-3-methyl-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)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 129312444) is (E)-3-[4-[(1S,3S)-6-(1-ethylpyrazol-4-yl)-3-methyl-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)-6-(1-ethylpyrazol-4-yl)-3-methyl-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)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is CCn1cc(-c2ccc3c(c2)C[C@H](C)N(c2ccc(C(C)C)cc2)[C@H]3c2ccc(/C=C/C(=O)O)cc2)cn1.

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

The InChIKey is YLDNRJSPUQEOAH-JNXCFRMQSA-N. The full InChI is InChI=1S/C33H35N3O2/c1-5-35-21-29(20-34-35)27-13-16-31-28(19-27)18-23(4)36(30-14-11-25(12-15-30)22(2)3)33(31)26-9-6-24(7-10-26)8-17-32(37)38/h6-17,19-23,33H,5,18H2,1-4H3,(H,37,38)/b17-8+/t23-,33-/m0/s1.

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

(E)-3-[4-[(1S,3S)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 505.66 g/mol, XLogP of 7.33, 7 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)-6-(1-ethylpyrazol-4-yl)-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129312444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).