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

C26H26BrNO5 — CID 7897920

IUPACmethyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C26H26BrNO5/c1-14-23(26(30)33-4)24(16-6-5-7-18(27)10-16)25-19(28-14)11-17(12-20(25)29)15-8-9-21(31-2)22(13-15)32-3/h5-10,13,17,23-24H,11-12H2,1-4H3/t17-,23?,24-/m1/s1
InChIKeyZHBSTHGVXGLEMG-DORBDNKASA-N
MW512.40 g/mol
LogP5.21
Rot. Bonds5

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

methyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7897920) has the molecular formula C26H26BrNO5 and a molecular weight of 512.40 g/mol. Its IUPAC name is methyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7897920
Molecular FormulaC26H26BrNO5
Molecular Weight512.40 g/mol
Exact Mass511.10
IUPAC Namemethyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C26H26BrNO5/c1-14-23(26(30)33-4)24(16-6-5-7-18(27)10-16)25-19(28-14)11-17(12-20(25)29)15-8-9-21(31-2)22(13-15)32-3/h5-10,13,17,23-24H,11-12H2,1-4H3/t17-,23?,24-/m1/s1
InChIKeyZHBSTHGVXGLEMG-DORBDNKASA-N
XLogP5.21
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (4S,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968617
methyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968619
methyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894920
methyl (4S,7S)-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 7894792
methyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7853199
methyl (4R,7S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088286
methyl (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7894718
methyl (4R,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7168478
propan-2-yl 7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74698907
propan-2-yl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968589
propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961655
ethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909723

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of methyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7897920) is methyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(Br)c1.
What is the InChIKey of methyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is ZHBSTHGVXGLEMG-DORBDNKASA-N. The full InChI is InChI=1S/C26H26BrNO5/c1-14-23(26(30)33-4)24(16-6-5-7-18(27)10-16)25-19(28-14)11-17(12-20(25)29)15-8-9-21(31-2)22(13-15)32-3/h5-10,13,17,23-24H,11-12H2,1-4H3/t17-,23?,24-/m1/s1.
What are the key properties of methyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
methyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 512.40 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7R)-4-(3-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7897920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).