[(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C30H35NO6 — CID 7090112

IUPAC[(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC[C@H](C)OC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C30H35NO6/c1-7-17(2)37-30(33)27-18(3)31-24-14-20(19-8-10-21(34-4)11-9-19)15-25(32)29(24)28(27)23-13-12-22(35-5)16-26(23)36-6/h8-13,16-17,20,27-28H,7,14-15H2,1-6H3/t17-,20+,27?,28-/m0/s1
InChIKeyJQJZZHOCNQGQBQ-FVNONNMPSA-N
MW505.61 g/mol
LogP5.63
Rot. Bonds8

About [(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

[(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7090112) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7090112
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC Name[(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCC[C@H](C)OC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C30H35NO6/c1-7-17(2)37-30(33)27-18(3)31-24-14-20(19-8-10-21(34-4)11-9-19)15-25(32)29(24)28(27)23-13-12-22(35-5)16-26(23)36-6/h8-13,16-17,20,27-28H,7,14-15H2,1-6H3/t17-,20+,27?,28-/m0/s1
InChIKeyJQJZZHOCNQGQBQ-FVNONNMPSA-N
XLogP5.63
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967660
ethyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909714
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
benzyl (4S,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6982144
methyl (4S,7S)-4-(2,5-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968762
2-ethoxyethyl (4R,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102364
[(2S)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910284
2-ethylsulfanylethyl (4R,7S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7102458
[(2S)-butan-2-yl] (4R,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7090291
butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74478737
[(2S)-butan-2-yl] (4R,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7388254
[(2S)-butan-2-yl] (4S,7R)-2-methyl-5-oxo-7-phenyl-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7388252

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7090112) is [(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC[C@H](C)OC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(OC)cc1OC.
What is the InChIKey of [(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is JQJZZHOCNQGQBQ-FVNONNMPSA-N. The full InChI is InChI=1S/C30H35NO6/c1-7-17(2)37-30(33)27-18(3)31-24-14-20(19-8-10-21(34-4)11-9-19)15-25(32)29(24)28(27)23-13-12-22(35-5)16-26(23)36-6/h8-13,16-17,20,27-28H,7,14-15H2,1-6H3/t17-,20+,27?,28-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
[(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (4R,7R)-4-(2,4-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7090112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).