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

C26H30N2O4 — CID 177361112

IUPAC[(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)O[C@@H]1C[C@@H]3CC4(C)C[C@H]1N34)C2
InChIInChI=1S/C26H30N2O4/c1-14-18(25(30)32-24-10-16-12-26(2)13-21(24)28(16)26)11-19-20(27-14)8-15(9-22(19)29)17-6-4-5-7-23(17)31-3/h4-7,15-16,21,24,27H,8-13H2,1-3H3/t15-,16-,21-,24-,26?/m1/s1
InChIKeyIPYLPNXDZBIKOP-GVUZSNNKSA-N
MW434.54 g/mol
LogP3.58
Rot. Bonds4

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

[(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 177361112) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is [(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID177361112
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name[(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)O[C@@H]1C[C@@H]3CC4(C)C[C@H]1N34)C2
InChIInChI=1S/C26H30N2O4/c1-14-18(25(30)32-24-10-16-12-26(2)13-21(24)28(16)26)11-19-20(27-14)8-15(9-22(19)29)17-6-4-5-7-23(17)31-3/h4-7,15-16,21,24,27H,8-13H2,1-3H3/t15-,16-,21-,24-,26?/m1/s1
InChIKeyIPYLPNXDZBIKOP-GVUZSNNKSA-N
XLogP3.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(4-methyloxan-4-yl) 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 171489376
(3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361096
(3-fluorophenyl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177360860
cyclohexyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;2-methyl-6-nitropyridine
CID 177361187
ethane;formaldehyde;3-methylphenol;(4-methylphenyl)methyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 177361081
(3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol
CID 177361095
cyclopentyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4217850
cyclopentyl (4R,7S)-4-(2-fluorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073789
methyl (4S,7R)-4-(4-chlorophenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073780
methyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325369
(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
cyclopentyl (4S,7S)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1044104

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of [(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 177361112) is [(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for [(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for [(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)O[C@@H]1C[C@@H]3CC4(C)C[C@H]1N34)C2.
What is the InChIKey of [(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is IPYLPNXDZBIKOP-GVUZSNNKSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-14-18(25(30)32-24-10-16-12-26(2)13-21(24)28(16)26)11-19-20(27-14)8-15(9-22(19)29)17-6-4-5-7-23(17)31-3/h4-7,15-16,21,24,27H,8-13H2,1-3H3/t15-,16-,21-,24-,26?/m1/s1.
What are the key properties of [(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
[(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-3-methyl-8-azatricyclo[3.2.1.03,8]octan-6-yl] (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 177361112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).