methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate

C31H35F2N3O4 — CID 25222492

About methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate

methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate (PubChem CID 25222492) has the molecular formula C31H35F2N3O4 and a molecular weight of 551.63 g/mol. Its IUPAC name is methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate
• PubChem CID: 25222492
• Molecular Formula: C31H35F2N3O4
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.26
• IUPAC Name: methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate
• SMILES: COC(=O)c1ccc(N2CCC3CC(NC/C=C/c4cc(F)ccc4F)CCC3(CO)C2)c2nc(OC)ccc12
• InChI: InChI=1S/C31H35F2N3O4/c1-39-28-10-7-24-25(30(38)40-2)6-9-27(29(24)35-28)36-15-12-21-17-23(11-13-31(21,18-36)19-37)34-14-3-4-20-16-22(32)5-8-26(20)33/h3-10,16,21,23,34,37H,11-15,17-19H2,1-2H3/b4-3+
• InChIKey: JVGYGLRSQJRCQA-ONEGZZNKSA-N
• XLogP: 4.97
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate?

The IUPAC name of methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate (CID 25222492) is methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate.

What is the SMILES notation for methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate?

The canonical SMILES for methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate is COC(=O)c1ccc(N2CCC3CC(NC/C=C/c4cc(F)ccc4F)CCC3(CO)C2)c2nc(OC)ccc12.

What is the InChIKey of methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate?

The InChIKey is JVGYGLRSQJRCQA-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H35F2N3O4/c1-39-28-10-7-24-25(30(38)40-2)6-9-27(29(24)35-28)36-15-12-21-17-23(11-13-31(21,18-36)19-37)34-14-3-4-20-16-22(32)5-8-26(20)33/h3-10,16,21,23,34,37H,11-15,17-19H2,1-2H3/b4-3+.

What are the key properties of methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate?

methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate has a molecular weight of 551.63 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[6-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-methoxyquinoline-5-carboxylate is sourced from PubChem (CID 25222492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).