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

C31H37NO7 — CID 51420060

IUPACethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1OC
InChIInChI=1S/C31H37NO7/c1-7-13-39-25-12-10-20(17-27(25)37-6)29-28(31(34)38-8-2)18(3)32-22-14-21(15-23(33)30(22)29)19-9-11-24(35-4)26(16-19)36-5/h9-12,16-17,21,29,32H,7-8,13-15H2,1-6H3/t21-,29-/m1/s1
InChIKeyHLTQVEBCAIVRDO-ONOMSOESSA-N
MW535.64 g/mol
LogP5.43
Rot. Bonds10

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

ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51420060) has the molecular formula C31H37NO7 and a molecular weight of 535.64 g/mol. Its IUPAC name is ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID51420060
Molecular FormulaC31H37NO7
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Nameethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1OC
InChIInChI=1S/C31H37NO7/c1-7-13-39-25-12-10-20(17-27(25)37-6)29-28(31(34)38-8-2)18(3)32-22-14-21(15-23(33)30(22)29)19-9-11-24(35-4)26(16-19)36-5/h9-12,16-17,21,29,32H,7-8,13-15H2,1-6H3/t21-,29-/m1/s1
InChIKeyHLTQVEBCAIVRDO-ONOMSOESSA-N
XLogP5.43
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51420051
propyl (4S,7R)-7-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51456331
butyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98178167
propyl (4R,7R)-7-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51456330
2-phenoxyethyl (4S,7S)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98182307
cyclohexyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98183121
cyclohexyl 7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3141978
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38990060
propyl (4R,7R)-7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989981
ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1124971
ethyl (4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110262
ethyl (4S,7R)-4-(4-bromophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 994572

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51420060) is ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1OC.
What is the InChIKey of ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is HLTQVEBCAIVRDO-ONOMSOESSA-N. The full InChI is InChI=1S/C31H37NO7/c1-7-13-39-25-12-10-20(17-27(25)37-6)29-28(31(34)38-8-2)18(3)32-22-14-21(15-23(33)30(22)29)19-9-11-24(35-4)26(16-19)36-5/h9-12,16-17,21,29,32H,7-8,13-15H2,1-6H3/t21-,29-/m1/s1.
What are the key properties of ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 535.64 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51420060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).