7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

C35H33N3O2 — CID 167345956

About 7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 167345956) has the molecular formula C35H33N3O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 167345956
• Molecular Formula: C35H33N3O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.26
• IUPAC Name: 7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
• SMILES: COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cc(-c2ccc(-n3cccn3)cc2)ccc1C
• InChI: InChI=1S/C35H33N3O2/c1-25-9-10-29(27-11-14-31(15-12-27)38-20-6-18-37-38)21-28(25)13-16-33-32-23-34(39-2)35(22-30(32)17-19-36-33)40-24-26-7-4-3-5-8-26/h3-16,18,20-23,33,36H,17,19,24H2,1-2H3/b16-13+
• InChIKey: NJWVTCXMGIYJKN-DTQAZKPQSA-N
• XLogP: 7.34
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 167345956) is 7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cc(-c2ccc(-n3cccn3)cc2)ccc1C.

What is the InChIKey of 7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is NJWVTCXMGIYJKN-DTQAZKPQSA-N. The full InChI is InChI=1S/C35H33N3O2/c1-25-9-10-29(27-11-14-31(15-12-27)38-20-6-18-37-38)21-28(25)13-16-33-32-23-34(39-2)35(22-30(32)17-19-36-33)40-24-26-7-4-3-5-8-26/h3-16,18,20-23,33,36H,17,19,24H2,1-2H3/b16-13+.

What are the key properties of 7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 527.67 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[(E)-2-[2-methyl-5-(4-pyrazol-1-ylphenyl)phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 167345956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).