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

C33H32BrNO5 — CID 98120847

IUPAC2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1cc(Br)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC
InChIInChI=1S/C33H32BrNO5/c1-20-30(33(37)40-15-14-21-10-6-4-7-11-21)31(24-18-28(38-2)29(39-3)19-25(24)34)32-26(35-20)16-23(17-27(32)36)22-12-8-5-9-13-22/h4-13,18-19,23,31,35H,14-17H2,1-3H3/t23-,31-/m1/s1
InChIKeyZMEQXLUJCKPEBE-SLGOVJDISA-N
MW602.53 g/mol
LogP6.61
Rot. Bonds8

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

2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98120847) has the molecular formula C33H32BrNO5 and a molecular weight of 602.53 g/mol. Its IUPAC name is 2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID98120847
Molecular FormulaC33H32BrNO5
Molecular Weight602.53 g/mol
Exact Mass601.15
IUPAC Name2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1cc(Br)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC
InChIInChI=1S/C33H32BrNO5/c1-20-30(33(37)40-15-14-21-10-6-4-7-11-21)31(24-18-28(38-2)29(39-3)19-25(24)34)32-26(35-20)16-23(17-27(32)36)22-12-8-5-9-13-22/h4-13,18-19,23,31,35H,14-17H2,1-3H3/t23-,31-/m1/s1
InChIKeyZMEQXLUJCKPEBE-SLGOVJDISA-N
XLogP6.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

2-phenylethyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864850
2-phenoxyethyl (4R,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120286
2-methoxyethyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98183093
2-methoxyethyl (4S,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98121728
2-methoxyethyl (4S,7R)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98121730
2-phenylethyl (4R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007572
2-phenylethyl (4R,7S)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1007577
2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084604
propyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98123065
2-phenylethyl (4R,7R)-4-(4-acetyloxy-3-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182835
2-ethoxyethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98183111
2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98052860

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98120847) is 2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cc(Br)c([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC.
What is the InChIKey of 2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZMEQXLUJCKPEBE-SLGOVJDISA-N. The full InChI is InChI=1S/C33H32BrNO5/c1-20-30(33(37)40-15-14-21-10-6-4-7-11-21)31(24-18-28(38-2)29(39-3)19-25(24)34)32-26(35-20)16-23(17-27(32)36)22-12-8-5-9-13-22/h4-13,18-19,23,31,35H,14-17H2,1-3H3/t23-,31-/m1/s1.
What are the key properties of 2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 602.53 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4S,7R)-4-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98120847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).