2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C28H31NO4 — CID 1037458

IUPAC2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2
InChIInChI=1S/C28H31NO4/c1-17(2)16-33-28(31)25-18(3)29-22-14-20(19-10-6-5-7-11-19)15-23(30)27(22)26(25)21-12-8-9-13-24(21)32-4/h5-13,17,20,26,29H,14-16H2,1-4H3/t20-,26-/m0/s1
InChIKeyLYBMJVAFISFUSN-FNZWTVRRSA-N
MW445.56 g/mol
LogP5.26
Rot. Bonds6

About 2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1037458) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1037458
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2
InChIInChI=1S/C28H31NO4/c1-17(2)16-33-28(31)25-18(3)29-22-14-20(19-10-6-5-7-11-19)15-23(30)27(22)26(25)21-12-8-9-13-24(21)32-4/h5-13,17,20,26,29H,14-16H2,1-4H3/t20-,26-/m0/s1
InChIKeyLYBMJVAFISFUSN-FNZWTVRRSA-N
XLogP5.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863810
2-methylpropyl (4S,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113325
2-methylpropyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113099
2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113100
2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994970
2-methylpropyl (4R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113332
2-methylpropyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113334
2-methylpropyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182365
2-methylpropyl (4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399317
2-methylpropyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994933
propan-2-yl (4R,7S)-7-(4-chlorophenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361390
2-methylpropyl (4S,7S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113095

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1037458) is 2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccccc1[C@H]1C(C(=O)OCC(C)C)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2.
What is the InChIKey of 2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is LYBMJVAFISFUSN-FNZWTVRRSA-N. The full InChI is InChI=1S/C28H31NO4/c1-17(2)16-33-28(31)25-18(3)29-22-14-20(19-10-6-5-7-11-19)15-23(30)27(22)26(25)21-12-8-9-13-24(21)32-4/h5-13,17,20,26,29H,14-16H2,1-4H3/t20-,26-/m0/s1.
What are the key properties of 2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1037458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).