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

C29H33NO5 — CID 1113100

IUPAC2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC
InChIInChI=1S/C29H33NO5/c1-17(2)16-35-29(32)26-18(3)30-22-13-21(19-9-7-6-8-10-19)14-23(31)28(22)27(26)20-11-12-24(33-4)25(15-20)34-5/h6-12,15,17,21,27,30H,13-14,16H2,1-5H3/t21-,27-/m0/s1
InChIKeyPOKVBZOMKTUNLC-IDISGSTGSA-N
MW475.59 g/mol
LogP5.26
Rot. Bonds7

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

2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1113100) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1113100
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC
InChIInChI=1S/C29H33NO5/c1-17(2)16-35-29(32)26-18(3)30-22-13-21(19-9-7-6-8-10-19)14-23(31)28(22)27(26)20-11-12-24(33-4)25(15-20)34-5/h6-12,15,17,21,27,30H,13-14,16H2,1-5H3/t21-,27-/m0/s1
InChIKeyPOKVBZOMKTUNLC-IDISGSTGSA-N
XLogP5.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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,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 (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994974
2-methylpropyl 4-(3-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3135367
2-methylpropyl (4R,7S)-4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037458
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
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 (4S,7S)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123488
2-methylpropyl (4R,7R)-4-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123487
2-methylpropyl (4R,7R)-4-(3-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98122758
2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1129106

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 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) is 2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC.
What is the InChIKey of 2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is POKVBZOMKTUNLC-IDISGSTGSA-N. The full InChI is InChI=1S/C29H33NO5/c1-17(2)16-35-29(32)26-18(3)30-22-13-21(19-9-7-6-8-10-19)14-23(31)28(22)27(26)20-11-12-24(33-4)25(15-20)34-5/h6-12,15,17,21,27,30H,13-14,16H2,1-5H3/t21-,27-/m0/s1.
What are the key properties of 2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4R,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1113100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).