propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H32BrNO6 — CID 995403

IUPACpropan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Br)ccc2OC)cc1OC
InChIInChI=1S/C29H32BrNO6/c1-15(2)37-29(33)26-16(3)31-21-11-18(17-7-9-24(35-5)25(13-17)36-6)12-22(32)28(21)27(26)20-14-19(30)8-10-23(20)34-4/h7-10,13-15,18,27,31H,11-12H2,1-6H3/t18-,27+/m0/s1
InChIKeyJGYWMZDKZHOOJK-XRHLQHRESA-N
MW570.48 g/mol
LogP5.79
Rot. Bonds7

About propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 995403) has the molecular formula C29H32BrNO6 and a molecular weight of 570.48 g/mol. Its IUPAC name is propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID995403
Molecular FormulaC29H32BrNO6
Molecular Weight570.48 g/mol
Exact Mass569.14
IUPAC Namepropan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Br)ccc2OC)cc1OC
InChIInChI=1S/C29H32BrNO6/c1-15(2)37-29(33)26-16(3)31-21-11-18(17-7-9-24(35-5)25(13-17)36-6)12-22(32)28(21)27(26)20-14-19(30)8-10-23(20)34-4/h7-10,13-15,18,27,31H,11-12H2,1-6H3/t18-,27+/m0/s1
InChIKeyJGYWMZDKZHOOJK-XRHLQHRESA-N
XLogP5.79
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.48
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (4S,7R)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995663
ethyl 4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3138003
propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3132449
propan-2-yl (4R,7S)-4-(2,3-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1016904
propan-2-yl (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 98122924
propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994397
propan-2-yl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 995357
propan-2-yl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1130482
propan-2-yl (4S,7R)-4-(3,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1037283
2-phenoxyethyl 4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3139448
methyl (4S,7S)-4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1017233
butan-2-yl 4-(2,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3135286

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 995403) is propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)[C@H]3c2cc(Br)ccc2OC)cc1OC.
What is the InChIKey of propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is JGYWMZDKZHOOJK-XRHLQHRESA-N. The full InChI is InChI=1S/C29H32BrNO6/c1-15(2)37-29(33)26-16(3)31-21-11-18(17-7-9-24(35-5)25(13-17)36-6)12-22(32)28(21)27(26)20-14-19(30)8-10-23(20)34-4/h7-10,13-15,18,27,31H,11-12H2,1-6H3/t18-,27+/m0/s1.
What are the key properties of propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 570.48 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S,7S)-4-(5-bromo-2-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 995403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).