[(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C39H46N2O5 — CID 177360835

IUPAC[(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESC=C1C[C@H](c2ccccc2OC)CC2=C1[C@H](c1cccc(O)c1)C(C(=O)O[C@]1(C)C[C@H]3CC4(C(=C)OC(C)(C)C)C[C@@H]1N34)=C(C)N2
InChIInChI=1S/C39H46N2O5/c1-22-16-26(29-14-9-10-15-31(29)44-8)18-30-33(22)35(25-12-11-13-28(42)17-25)34(23(2)40-30)36(43)46-38(7)19-27-20-39(21-32(38)41(27)39)24(3)45-37(4,5)6/h9-15,17,26-27,32,35,40,42H,1,3,16,18-21H2,2,4-8H3/t26-,27-,32-,35-,38+,39?/m0/s1
InChIKeyZQUBGNIKPQWGAM-ARYTZKAUSA-N
MW622.81 g/mol
LogP7.37
Rot. Bonds7

About [(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 177360835) has the molecular formula C39H46N2O5 and a molecular weight of 622.81 g/mol. Its IUPAC name is [(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID177360835
Molecular FormulaC39H46N2O5
Molecular Weight622.81 g/mol
Exact Mass622.34
IUPAC Name[(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESC=C1C[C@H](c2ccccc2OC)CC2=C1[C@H](c1cccc(O)c1)C(C(=O)O[C@]1(C)C[C@H]3CC4(C(=C)OC(C)(C)C)C[C@@H]1N34)=C(C)N2
InChIInChI=1S/C39H46N2O5/c1-22-16-26(29-14-9-10-15-31(29)44-8)18-30-33(22)35(25-12-11-13-28(42)17-25)34(23(2)40-30)36(43)46-38(7)19-27-20-39(21-32(38)41(27)39)24(3)45-37(4,5)6/h9-15,17,26-27,32,35,40,42H,1,3,16,18-21H2,2,4-8H3/t26-,27-,32-,35-,38+,39?/m0/s1
InChIKeyZQUBGNIKPQWGAM-ARYTZKAUSA-N
XLogP7.37
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

(2,2,6,6-tetramethyloxan-4-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489317
(1-methylazetidin-3-yl) (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360879
[(4S)-2-oxopiperidin-4-yl] (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361072
butyl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489357
8-oxabicyclo[3.2.1]octan-3-yl 4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489373
[4-(trifluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360962
oxolan-2-ylmethyl (4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489332
[(2S)-oxolan-2-yl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489414
(3-methylimidazol-4-yl)methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360847
[3-(difluoromethyl)phenyl]methyl (4S,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360937
ditert-butyl 4-(3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3402028
cyclopentyl 7-(2-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5188206

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of [(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 177360835) is [(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for [(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for [(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is C=C1C[C@H](c2ccccc2OC)CC2=C1[C@H](c1cccc(O)c1)C(C(=O)O[C@]1(C)C[C@H]3CC4(C(=C)OC(C)(C)C)C[C@@H]1N34)=C(C)N2.
What is the InChIKey of [(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZQUBGNIKPQWGAM-ARYTZKAUSA-N. The full InChI is InChI=1S/C39H46N2O5/c1-22-16-26(29-14-9-10-15-31(29)44-8)18-30-33(22)35(25-12-11-13-28(42)17-25)34(23(2)40-30)36(43)46-38(7)19-27-20-39(21-32(38)41(27)39)24(3)45-37(4,5)6/h9-15,17,26-27,32,35,40,42H,1,3,16,18-21H2,2,4-8H3/t26-,27-,32-,35-,38+,39?/m0/s1.
What are the key properties of [(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
[(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 622.81 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R)-6-methyl-3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azatricyclo[3.2.1.03,8]octan-6-yl] (4S,7S)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-methylidene-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177360835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).