propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C28H30BrNO5 — CID 7902512

IUPACpropyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1Br
InChIInChI=1S/C28H30BrNO5/c1-5-12-35-28(32)25-16(2)30-21-13-18(17-10-11-23(33-3)24(15-17)34-4)14-22(31)27(21)26(25)19-8-6-7-9-20(19)29/h6-11,15,18,25-26H,5,12-14H2,1-4H3/t18-,25?,26-/m0/s1
InChIKeyASUWSFCFMUUHIY-XLXODUMSSA-N
MW540.45 g/mol
LogP5.99
Rot. Bonds7

About propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7902512) has the molecular formula C28H30BrNO5 and a molecular weight of 540.45 g/mol. Its IUPAC name is propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7902512
Molecular FormulaC28H30BrNO5
Molecular Weight540.45 g/mol
Exact Mass539.13
IUPAC Namepropyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1Br
InChIInChI=1S/C28H30BrNO5/c1-5-12-35-28(32)25-16(2)30-21-13-18(17-10-11-23(33-3)24(15-17)34-4)14-22(31)27(21)26(25)19-8-6-7-9-20(19)29/h6-11,15,18,25-26H,5,12-14H2,1-4H3/t18-,25?,26-/m0/s1
InChIKeyASUWSFCFMUUHIY-XLXODUMSSA-N
XLogP5.99
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902524
propyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902525
propyl (4S,7R)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902406
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902467
butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902316
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902496
2-ethylsulfanylethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910181
butyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902312
ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909729
2-ethoxyethyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909876
propyl (4R,7S)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088627
ethyl (4R,7S)-4-(2,3-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909800

Frequently Asked Questions

What is the IUPAC name of propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7902512) is propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccccc1Br.
What is the InChIKey of propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is ASUWSFCFMUUHIY-XLXODUMSSA-N. The full InChI is InChI=1S/C28H30BrNO5/c1-5-12-35-28(32)25-16(2)30-21-13-18(17-10-11-23(33-3)24(15-17)34-4)14-22(31)27(21)26(25)19-8-6-7-9-20(19)29/h6-11,15,18,25-26H,5,12-14H2,1-4H3/t18-,25?,26-/m0/s1.
What are the key properties of propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 540.45 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (4S,7S)-4-(2-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7902512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).