ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

C33H39N3O3 — CID 145106963

About ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 145106963) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 145106963
• Molecular Formula: C33H39N3O3
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.30
• IUPAC Name: ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
• SMILES: CC.COc1ccc(/C=C/C2NCCc3cc(OCc4ccccc4)c(OC)cc32)cc1Cn1ccnc1C
• InChI: InChI=1S/C31H33N3O3.C2H6/c1-22-32-15-16-34(22)20-26-17-23(10-12-29(26)35-2)9-11-28-27-19-30(36-3)31(18-25(27)13-14-33-28)37-21-24-7-5-4-6-8-24;1-2/h4-12,15-19,28,33H,13-14,20-21H2,1-3H3;1-2H3/b11-9+
• InChIKey: TVJAUTLAMNYWLH-LBEJWNQZSA-N
• XLogP: 6.76
• TPSA: 57.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 145106963) is ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is CC.COc1ccc(/C=C/C2NCCc3cc(OCc4ccccc4)c(OC)cc32)cc1Cn1ccnc1C.

What is the InChIKey of ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is TVJAUTLAMNYWLH-LBEJWNQZSA-N. The full InChI is InChI=1S/C31H33N3O3.C2H6/c1-22-32-15-16-34(22)20-26-17-23(10-12-29(26)35-2)9-11-28-27-19-30(36-3)31(18-25(27)13-14-33-28)37-21-24-7-5-4-6-8-24;1-2/h4-12,15-19,28,33H,13-14,20-21H2,1-3H3;1-2H3/b11-9+;.

What are the key properties of ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 525.69 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7-methoxy-1-[(E)-2-[4-methoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 145106963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).