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

C32H35N3O2 — CID 145337348

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'}

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).