About methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal
methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal (PubChem CID 145337348) has the molecular formula C32H35N3O2
and a molecular weight of 493.65 g/mol. Its IUPAC name is methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal.
Molecular Properties
| Compound Name | methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal |
|---|
| PubChem CID | 145337348 |
|---|
| Molecular Formula | C32H35N3O2 |
|---|
| Molecular Weight | 493.65 g/mol |
|---|
| Exact Mass | 493.27 |
|---|
| IUPAC Name | methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal |
|---|
| SMILES | CC(C)c1ccc(N2C(C)Cc3cc(-c4cn[nH]c4)ccc3C2c2ccc(/C=C/C=O)cc2)cc1.CO |
|---|
| InChI | InChI=1S/C31H31N3O.CH4O/c1-21(2)24-10-13-29(14-11-24)34-22(3)17-27-18-26(28-19-32-33-20-28)12-15-30(27)31(34)25-8-6-23(7-9-25)5-4-16-35;1-2/h4-16,18-22,31H,17H2,1-3H3,(H,32,33);2H,1H3/b5-4+; |
|---|
| InChIKey | NNUACYSFXQVVHV-FXRZFVDSSA-N |
|---|
| XLogP | 6.56 |
|---|
| TPSA | 69.22 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 493.65 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal?
The IUPAC name of methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal (CID 145337348) is methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal.
What is the SMILES notation for methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal?
The canonical SMILES for methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal is CC(C)c1ccc(N2C(C)Cc3cc(-c4cn[nH]c4)ccc3C2c2ccc(/C=C/C=O)cc2)cc1.CO.
What is the InChIKey of methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal?
The InChIKey is NNUACYSFXQVVHV-FXRZFVDSSA-N. The full InChI is InChI=1S/C31H31N3O.CH4O/c1-21(2)24-10-13-29(14-11-24)34-22(3)17-27-18-26(28-19-32-33-20-28)12-15-30(27)31(34)25-8-6-23(7-9-25)5-4-16-35;1-2/h4-16,18-22,31H,17H2,1-3H3,(H,32,33);2H,1H3/b5-4+;.
What are the key properties of methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal?
methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal has a molecular weight of 493.65 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;(E)-3-[4-[3-methyl-2-(4-propan-2-ylphenyl)-6-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enal is sourced from PubChem (CID 145337348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).