methyl 8-[(4aR,6R,8aS)-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 68848548

IUPACmethyl 8-[(4aR,6R,8aS)-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
SMILESCOC(=O)c1ccc(N2CC[C@@H]3C[C@H](NC/C=C/c4cc(F)ccc4F)CC[C@@]3(CO)C2)c2nc(OC)ccc12
InChIInChI=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+/t21-,23-,31+/m1/s1
InChIKeyJVGYGLRSQJRCQA-AMOXUHQDSA-N
MW551.63 g/mol
LogP4.97
Rot. Bonds8

About methyl 8-[(4aR,6R,8aS)-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-[(4aR,6R,8aS)-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 68848548) has the molecular formula C31H35F2N3O4 and a molecular weight of 551.63 g/mol. Its IUPAC name is methyl 8-[(4aR,6R,8aS)-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 Namemethyl 8-[(4aR,6R,8aS)-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 CID68848548
Molecular FormulaC31H35F2N3O4
Molecular Weight551.63 g/mol
Exact Mass551.26
IUPAC Namemethyl 8-[(4aR,6R,8aS)-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
SMILESCOC(=O)c1ccc(N2CC[C@@H]3C[C@H](NC/C=C/c4cc(F)ccc4F)CC[C@@]3(CO)C2)c2nc(OC)ccc12
InChIInChI=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+/t21-,23-,31+/m1/s1
InChIKeyJVGYGLRSQJRCQA-AMOXUHQDSA-N
XLogP4.97
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 8-[(4aR,6R,8aS)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(4aR,6R,8aS)-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-[(4aR,6R,8aS)-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 68848548) is methyl 8-[(4aR,6R,8aS)-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-[(4aR,6R,8aS)-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-[(4aR,6R,8aS)-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(N2CC[C@@H]3C[C@H](NC/C=C/c4cc(F)ccc4F)CC[C@@]3(CO)C2)c2nc(OC)ccc12.
What is the InChIKey of methyl 8-[(4aR,6R,8aS)-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-AMOXUHQDSA-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+/t21-,23-,31+/m1/s1.
What are the key properties of methyl 8-[(4aR,6R,8aS)-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-[(4aR,6R,8aS)-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-[(4aR,6R,8aS)-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 68848548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).