methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate

C30H31NO3 — CID 118184767

About methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate

methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate (PubChem CID 118184767) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
• PubChem CID: 118184767
• Molecular Formula: C30H31NO3
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.23
• IUPAC Name: methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccc(C3CC3)cc2)cc1
• InChI: InChI=1S/C30H31NO3/c1-30(25-11-4-21(5-12-25)6-17-29(32)34-3)28-16-15-27(33-2)20-24(28)18-19-31(30)26-13-9-23(10-14-26)22-7-8-22/h4-6,9-17,20,22H,7-8,18-19H2,1-3H3/b17-6+
• InChIKey: PMNBPRTUXWEXIG-UBKPWBPPSA-N
• XLogP: 6.09
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
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 methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate (CID 118184767) is methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C2(C)c3ccc(OC)cc3CCN2c2ccc(C3CC3)cc2)cc1.

What is the InChIKey of methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?

The InChIKey is PMNBPRTUXWEXIG-UBKPWBPPSA-N. The full InChI is InChI=1S/C30H31NO3/c1-30(25-11-4-21(5-12-25)6-17-29(32)34-3)28-16-15-27(33-2)20-24(28)18-19-31(30)26-13-9-23(10-14-26)22-7-8-22/h4-6,9-17,20,22H,7-8,18-19H2,1-3H3/b17-6+.

What are the key properties of methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?

methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate has a molecular weight of 453.58 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[2-(4-cyclopropylphenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 118184767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).